From 8d7c3361e2af5db115fa3c776b052e4c09652989 Mon Sep 17 00:00:00 2001 From: Xisen-Wang <118058822+Xisen-Wang@users.noreply.github.com> Date: Fri, 19 May 2023 00:15:07 +0100 Subject: [PATCH 1/8] Add aug-cc-pcvxz files to gto/basis --- .DS_Store | Bin 0 -> 8196 bytes pyscf/.DS_Store | Bin 0 -> 6148 bytes pyscf/gto/.DS_Store | Bin 0 -> 8196 bytes pyscf/gto/basis/.DS_Store | Bin 0 -> 6148 bytes pyscf/gto/basis/aug-cc-pcv5z.0.nw | 1031 ++++++++++++++++++++++++++++ pyscf/gto/basis/aug-cc-pcvdz.0.nw | 534 +++++++++++++++ pyscf/gto/basis/aug-cc-pcvqz.0.nw | 1067 +++++++++++++++++++++++++++++ pyscf/gto/basis/aug-cc-pcvtz.0.nw | 779 +++++++++++++++++++++ 8 files changed, 3411 insertions(+) create mode 100644 .DS_Store create mode 100644 pyscf/.DS_Store create mode 100644 pyscf/gto/.DS_Store create mode 100644 pyscf/gto/basis/.DS_Store create mode 100644 pyscf/gto/basis/aug-cc-pcv5z.0.nw create mode 100644 pyscf/gto/basis/aug-cc-pcvdz.0.nw create mode 100644 pyscf/gto/basis/aug-cc-pcvqz.0.nw create mode 100644 pyscf/gto/basis/aug-cc-pcvtz.0.nw diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..b291b3485c661a78f5c69c9947b05ff4f0bf2369 GIT binary patch literal 8196 zcmeHMU2GIp6u#fI&>1JtX(><#+Ada$%0{-f5UPUP-6B6l+H_m`!%x|t0VYgm%FgT- zY#LXMJ^=ct5;P`082^F~ilPs`7^5b}L`0$lBZ-MG`l1nDOpNEwoh59c#wSB?ZZh}G zIp>}`d%pe7%$`}s7!rkCJ7bNEF_{i7HI=3t4DRR0bwdg))g(djjP1)zxsw^o$y~QK zG=vC*2!sfP2!sfP2;3Y9&@-D4d5-74@P>1UK#0Kq5&?dHh|s}hJdh9m`EVwfh-B>hti&+dq5D1pv8a)Cx3)5Cm9c9Nk|dSAi^1fDs8kz38KNgL2cC4M5QRKy~s~;Q~KWI(Z&QXyBf*S!_Fe|BJ zl^I!XF)7|iRJD~ex)5X}E4QiY0)233$MDGLxTY0cW5BS|o>??{(w^atYqc&VxFze@ z{duEEi4A8Rt1w}cr!JeevISafbX!)+d`zs)<{iuGcU;pm9eZ@dGY)&)$2Y2Qjf}ZY z-b?zMjhM8*SXIxj(KpG1-5o~WC8;Q<7A{@B;;wsFcXq8$Jkr~Du2!q7R~ytN!$s3I zGnO$lW#+sCqiHv5*g4bQKSr3^p1IF7@=6_|%AlQ|FwWI$b+wJR>-tC`V;(A)-Vv=; zmc?GpdPLDq%e!)v%%e_@N9KHw-mKp#%R9L}nKx(_W_6{0kD{gJL6=e!TSV3S6wOrz z57HMbLfh32S<5LyRyt!?!n9UhCu_aRa8YC?j1B5TvNDo&CMM`ZyTbOc-YsjN%X|2R 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zcmeHMYitx%6u#fI&>1_xPzw}fvs)LT!Nop79)jBkF9E5vrQ1@hyE{WWFrBG8vs)gi zDKWlHG`D=VrGv}Op z&h0t#oqP9A8DnV6>y3=nFveu+oNARcT%~b6?^iS_kdzYz*)!&5#@x}2JFhy|1fG{V0j87+;4CsWQ!kj^vGXyImxS_ybo$O-% zbcUp$;TUEh%)pfy;N>%mWmuZI%q+RTpUR9{rt38{oP|_YK5KSGg;G&jvA=8B8SC=W zUfyj>=k{@~+i|Q+@j0E@YZ_yNT6Mc)duh`)a=wA78#HC0*R*wKtj)>Wy6f9^35BA_ z%Ai(r>{w&-nnbL5ZPR!nc5Gc!Ln7AFyk>k{kr%}4H|!ZaWR2L)qap|d8v&a$C8)lposMgIrepV|JmauebX1~B^}9~aYxkWEYFgek z_88>LEEpZ+kz7^r)pn0^H||~|=Ms%48$^K0$+?T7%j#A&-FjPc^Y%OUOwQBhSE<$N z!rp@EniT;85DXcS^~Wh9|!X}Q~_ z1PK@QYNMjLO7|fGfG}-Q*T|Z#^jPVPVF}SXb%U(!Pzw z0_X7~e!;K!4S(Vy{+5_jDOF1gq=izQ)F?Gc&C(WWtJEp=Nf~KK8WxdA#p>E$j4Y5J zBzoC?LDdy}?~`7*dUZv&Zrgr`y84>0uCM3vdb+-P!NNtcn^xAhtlijp33URbMOy!>7FCI0m#-jpHdTmVZ%#y` znnZ;u*oMZas+CdMDZcIM1hEL1b?a4CE2jb!x=j&cS-`ZllN(-6@_z&SUt#?vJIB6d zKe6B01(wj6ti zq(zvQ8q5%`OvG8k@Bf>p|NcKivJr+EW?*J!0OcKB9c>i*bh{zHYsaYHL!CE1Z$ePt tga$r^%l+#((M$g@q~}H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0 [11s,10p,8d,6f,4g,2h] +B S + 74.4960000 1.0000000 0.00000000 0.00000000 0.00000000 + 32.8900000 0.00000000 1.0000000 0.00000000 0.00000000 + 14.5210000 0.00000000 0.00000000 1.0000000 0.00000000 + 6.4110000 0.00000000 0.00000000 0.00000000 1.0000000 +B S + 68260.0000000 0.0000240 0.0000000 0.0000000 0.0000000 -0.0000050 0.0000000 + 10230.0000000 0.0001850 0.0000000 0.0000000 0.0000000 -0.0000370 0.0000000 + 2328.0000000 0.0009700 0.0000000 0.0000000 0.0000000 -0.0001960 0.0000000 + 660.4000000 0.0040560 0.0000000 0.0000000 0.0000000 -0.0008240 0.0000000 + 216.2000000 0.0143990 0.0000000 0.0000000 0.0000000 -0.0029230 0.0000000 + 78.6000000 0.0439010 0.0000000 0.0000000 0.0000000 -0.0091380 0.0000000 + 30.9800000 0.1130570 0.0000000 0.0000000 0.0000000 -0.0241050 0.0000000 + 12.9600000 0.2338250 0.0000000 0.0000000 0.0000000 -0.0547550 0.0000000 + 5.6590000 0.3539600 0.0000000 0.0000000 0.0000000 -0.0969430 0.0000000 + 2.5560000 0.3015470 0.0000000 0.0000000 0.0000000 -0.1374850 0.0000000 + 1.1750000 0.0875210 1.0000000 0.0000000 0.0000000 -0.0445650 0.0000000 + 0.4249000 0.0028190 0.0000000 1.0000000 0.0000000 0.3243450 0.0000000 + 0.1712000 0.0000430 0.0000000 0.0000000 1.0000000 0.5704140 0.0000000 + 0.0691300 0.0000780 0.0000000 0.0000000 0.0000000 0.2434440 1.0000000 +B S + 0.0261000 1.0000000 +B P + 86.4670000 1.0000000 0.00000000 0.00000000 0.00000000 + 33.8160000 0.00000000 1.0000000 0.00000000 0.00000000 + 13.2250000 0.00000000 0.00000000 1.0000000 0.00000000 + 5.1720000 0.00000000 0.00000000 0.00000000 1.0000000 +B P + 66.4400000 0.0000000 0.0000000 0.0008380 0.0000000 0.0000000 + 15.7100000 0.0000000 0.0000000 0.0064090 0.0000000 0.0000000 + 4.9360000 0.0000000 0.0000000 0.0280810 0.0000000 0.0000000 + 1.7700000 0.0000000 0.0000000 0.0921520 0.0000000 0.0000000 + 0.7008000 1.0000000 0.0000000 0.2241640 0.0000000 0.0000000 + 0.2901000 0.0000000 1.0000000 0.3699150 0.0000000 0.0000000 + 0.1211000 0.0000000 0.0000000 0.3744410 1.0000000 0.0000000 + 0.0497300 0.0000000 0.0000000 0.1390860 0.0000000 1.0000000 +B P + 0.0157000 1.0000000 +B D + 55.0420000 1.0000000 0.00000000 0.00000000 + 19.7210000 0.00000000 1.0000000 0.00000000 + 7.0660000 0.00000000 0.00000000 1.0000000 +B D + 2.0100000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.7960000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.3160000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1250000 0.0000000 0.0000000 0.0000000 1.0000000 +B D + 0.0431000 1.0000000 +B F + 33.0900000 1.0000000 0.00000000 + 9.9940000 0.00000000 1.0000000 +B F + 1.2150000 1.0000000 0.0000000 0.0000000 + 0.5250000 0.0000000 1.0000000 0.0000000 + 0.2270000 0.0000000 0.0000000 1.0000000 +B F + 0.0843000 1.0000000 +B G + 24.0200000 1.0000000 +B G + 1.1240000 1.0000000 0.0000000 + 0.4610000 0.0000000 1.0000000 +B G + 0.2020000 1.0000000 +B H + 0.8340000 1.0000000 +B H + 0.3840000 1.0000000 +#BASIS SET: (19s,13p,8d,6f,4g,2h) -> [11s,10p,8d,6f,4g,2h] +C S + 106.5880000 1.0000000 0.00000000 0.00000000 0.00000000 + 47.0800000 0.00000000 1.0000000 0.00000000 0.00000000 + 20.7950000 0.00000000 0.00000000 1.0000000 0.00000000 + 9.1850000 0.00000000 0.00000000 0.00000000 1.0000000 +C S + 96770.0000000 0.0000250 0.0000000 0.0000000 0.0000000 -0.0000050 0.0000000 + 14500.0000000 0.0001900 0.0000000 0.0000000 0.0000000 -0.0000410 0.0000000 + 3300.0000000 0.0010000 0.0000000 0.0000000 0.0000000 -0.0002130 0.0000000 + 935.8000000 0.0041830 0.0000000 0.0000000 0.0000000 -0.0008970 0.0000000 + 306.2000000 0.0148590 0.0000000 0.0000000 0.0000000 -0.0031870 0.0000000 + 111.3000000 0.0453010 0.0000000 0.0000000 0.0000000 -0.0099610 0.0000000 + 43.9000000 0.1165040 0.0000000 0.0000000 0.0000000 -0.0263750 0.0000000 + 18.4000000 0.2402490 0.0000000 0.0000000 0.0000000 -0.0600010 0.0000000 + 8.0540000 0.3587990 0.0000000 0.0000000 0.0000000 -0.1068250 0.0000000 + 3.6370000 0.2939410 0.0000000 0.0000000 0.0000000 -0.1441660 0.0000000 + 1.6560000 0.0776650 1.0000000 0.0000000 0.0000000 -0.0246442 0.0000000 + 0.6333000 0.0023330 0.0000000 1.0000000 0.0000000 0.3490090 0.0000000 + 0.2545000 0.0005050 0.0000000 0.0000000 1.0000000 0.5587370 0.0000000 + 0.1019000 0.0000300 0.0000000 0.0000000 0.0000000 0.2281020 1.0000000 +C S + 0.0394000 1.0000000 +C P + 125.8040000 1.0000000 0.00000000 0.00000000 0.00000000 + 49.5100000 0.00000000 1.0000000 0.00000000 0.00000000 + 19.4840000 0.00000000 0.00000000 1.0000000 0.00000000 + 7.6680000 0.00000000 0.00000000 0.00000000 1.0000000 +C P + 101.8000000 0.0000000 0.0000000 0.0008910 0.0000000 0.0000000 + 24.0400000 0.0000000 0.0000000 0.0069760 0.0000000 0.0000000 + 7.5710000 0.0000000 0.0000000 0.0316690 0.0000000 0.0000000 + 2.7320000 0.0000000 0.0000000 0.1040060 0.0000000 0.0000000 + 1.0850000 1.0000000 0.0000000 0.2416330 0.0000000 0.0000000 + 0.4496000 0.0000000 1.0000000 0.3719460 0.0000000 0.0000000 + 0.1876000 0.0000000 0.0000000 0.3542000 1.0000000 0.0000000 + 0.0760600 0.0000000 0.0000000 0.1315680 0.0000000 1.0000000 +C P + 0.0272000 1.0000000 +C D + 78.6950000 1.0000000 0.00000000 0.00000000 + 28.0650000 0.00000000 1.0000000 0.00000000 + 10.0090000 0.00000000 0.00000000 1.0000000 +C D + 3.1340000 1.0000000 0.0000000 0.0000000 0.0000000 + 1.2330000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.4850000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1910000 0.0000000 0.0000000 0.0000000 1.0000000 +C D + 0.0701000 1.0000000 +C F + 41.5690000 1.0000000 0.00000000 + 11.6930000 0.00000000 1.0000000 +C F + 2.0060000 1.0000000 0.0000000 0.0000000 + 0.8380000 0.0000000 1.0000000 0.0000000 + 0.3500000 0.0000000 0.0000000 1.0000000 +C F + 0.1380000 1.0000000 +C G + 32.7800000 1.0000000 +C G + 1.7530000 1.0000000 0.0000000 + 0.6780000 0.0000000 1.0000000 +C G + 0.3190000 1.0000000 +C H + 1.2590000 1.0000000 +C H + 0.5860000 1.0000000 +#BASIS SET: (19s,13p,8d,6f,4g,2h) -> [11s,10p,8d,6f,4g,2h] +N S + 143.0130000 1.0000000 0.00000000 0.00000000 0.00000000 + 63.0850000 0.00000000 1.0000000 0.00000000 0.00000000 + 27.8270000 0.00000000 0.00000000 1.0000000 0.00000000 + 12.2750000 0.00000000 0.00000000 0.00000000 1.0000000 +N S + 129200.0000000 0.0000250 0.0000000 0.0000000 0.0000000 -0.0000060 0.0000000 + 19350.0000000 0.0001970 0.0000000 0.0000000 0.0000000 -0.0000430 0.0000000 + 4404.0000000 0.0010320 0.0000000 0.0000000 0.0000000 -0.0002270 0.0000000 + 1248.0000000 0.0043250 0.0000000 0.0000000 0.0000000 -0.0009580 0.0000000 + 408.0000000 0.0153800 0.0000000 0.0000000 0.0000000 -0.0034160 0.0000000 + 148.2000000 0.0468670 0.0000000 0.0000000 0.0000000 -0.0106670 0.0000000 + 58.5000000 0.1201160 0.0000000 0.0000000 0.0000000 -0.0282790 0.0000000 + 24.5900000 0.2456950 0.0000000 0.0000000 0.0000000 -0.0640200 0.0000000 + 10.8100000 0.3613790 0.0000000 0.0000000 0.0000000 -0.1139320 0.0000000 + 4.8820000 0.2872830 0.0000000 0.0000000 0.0000000 -0.1469950 0.0000000 + 2.1950000 0.0701710 1.0000000 0.0000000 0.0000000 -0.0072510 0.0000000 + 0.8715000 0.0018310 0.0000000 1.0000000 0.0000000 0.3661830 0.0000000 + 0.3504000 0.0008350 0.0000000 0.0000000 1.0000000 0.5479080 0.0000000 + 0.1397000 -0.0000060 0.0000000 0.0000000 0.0000000 0.2166450 1.0000000 +N S + 0.0518000 1.0000000 +N P + 173.4250000 1.0000000 0.00000000 0.00000000 0.00000000 + 68.6560000 0.00000000 1.0000000 0.00000000 0.00000000 + 27.1800000 0.00000000 0.00000000 1.0000000 0.00000000 + 10.7600000 0.00000000 0.00000000 0.00000000 1.0000000 +N P + 147.0000000 0.0000000 0.0000000 0.0008920 0.0000000 0.0000000 + 34.7600000 0.0000000 0.0000000 0.0070820 0.0000000 0.0000000 + 11.0000000 0.0000000 0.0000000 0.0328160 0.0000000 0.0000000 + 3.9950000 0.0000000 0.0000000 0.1082090 0.0000000 0.0000000 + 1.5870000 1.0000000 0.0000000 0.2480940 0.0000000 0.0000000 + 0.6533000 0.0000000 1.0000000 0.3745130 0.0000000 0.0000000 + 0.2686000 0.0000000 0.0000000 0.3484140 1.0000000 0.0000000 + 0.1067000 0.0000000 0.0000000 0.1283400 0.0000000 1.0000000 +N P + 0.0369000 1.0000000 +N D + 108.6850000 1.0000000 0.00000000 0.00000000 + 39.0810000 0.00000000 1.0000000 0.00000000 + 14.0530000 0.00000000 0.00000000 1.0000000 +N D + 4.6470000 1.0000000 0.0000000 0.0000000 0.0000000 + 1.8130000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.7070000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.2760000 0.0000000 0.0000000 0.0000000 1.0000000 +N D + 0.0971000 1.0000000 +N F + 52.6900000 1.0000000 0.00000000 + 14.3570000 0.00000000 1.0000000 +N F + 2.9420000 1.0000000 0.0000000 0.0000000 + 1.2040000 0.0000000 1.0000000 0.0000000 + 0.4930000 0.0000000 0.0000000 1.0000000 +N F + 0.1920000 1.0000000 +N G + 41.1200000 1.0000000 +N G + 2.5110000 1.0000000 0.0000000 + 0.9420000 0.0000000 1.0000000 +N G + 0.4360000 1.0000000 +N H + 1.7680000 1.0000000 +N H + 0.7880000 1.0000000 +#BASIS SET: (19s,13p,8d,6f,4g,2h) -> [11s,10p,8d,6f,4g,2h] +O S + 188.6200000 1.0000000 0.00000000 0.00000000 0.00000000 + 82.2590000 0.00000000 1.0000000 0.00000000 0.00000000 + 35.8740000 0.00000000 0.00000000 1.0000000 0.00000000 + 15.6450000 0.00000000 0.00000000 0.00000000 1.0000000 +O S + 164200.0000000 0.0000260 0.0000000 0.0000000 -0.0000060 0.0000000 0.0000000 + 24590.0000000 0.0002050 0.0000000 0.0000000 -0.0000460 0.0000000 0.0000000 + 5592.0000000 0.0010760 0.0000000 0.0000000 -0.0002440 0.0000000 0.0000000 + 1582.0000000 0.0045220 0.0000000 0.0000000 -0.0010310 0.0000000 0.0000000 + 516.1000000 0.0161080 0.0000000 0.0000000 -0.0036880 0.0000000 0.0000000 + 187.2000000 0.0490850 0.0000000 0.0000000 -0.0115140 0.0000000 0.0000000 + 73.9300000 0.1248570 0.0000000 0.0000000 -0.0304350 0.0000000 0.0000000 + 31.2200000 0.2516860 0.0000000 0.0000000 -0.0681470 0.0000000 0.0000000 + 13.8100000 0.3624200 0.0000000 0.0000000 -0.1203680 0.0000000 0.0000000 + 6.2560000 0.2790510 0.0000000 0.0000000 -0.1482600 0.0000000 0.0000000 + 2.7760000 0.0635520 1.0000000 0.0000000 0.0099050 0.0000000 0.0000000 + 1.1380000 0.0010630 0.0000000 1.0000000 0.3842860 0.0000000 0.0000000 + 0.4600000 0.0011440 0.0000000 0.0000000 0.5368050 1.0000000 0.0000000 + 0.1829000 -0.0000400 0.0000000 0.0000000 0.2026870 0.0000000 1.0000000 +O S + 0.0655000 1.0000000 +O P + 225.6300000 1.0000000 0.00000000 0.00000000 0.00000000 + 89.4290000 0.00000000 1.0000000 0.00000000 0.00000000 + 35.4460000 0.00000000 0.00000000 1.0000000 0.00000000 + 14.0490000 0.00000000 0.00000000 0.00000000 1.0000000 +O P + 195.5000000 0.0000000 0.0000000 0.0009180 0.0000000 0.0000000 + 46.1600000 0.0000000 0.0000000 0.0073880 0.0000000 0.0000000 + 14.5800000 0.0000000 0.0000000 0.0349580 0.0000000 0.0000000 + 5.2960000 0.0000000 0.0000000 0.1154310 0.0000000 0.0000000 + 2.0940000 1.0000000 0.0000000 0.2568030 0.0000000 0.0000000 + 0.8471000 0.0000000 1.0000000 0.3739380 0.0000000 0.0000000 + 0.3368000 0.0000000 0.0000000 0.3434470 1.0000000 0.0000000 + 0.1285000 0.0000000 0.0000000 0.1297060 0.0000000 1.0000000 +O P + 0.0446000 1.0000000 +O D + 134.0560000 1.0000000 0.00000000 0.00000000 + 47.3200000 0.00000000 1.0000000 0.00000000 + 16.7030000 0.00000000 0.00000000 1.0000000 +O D + 5.8790000 1.0000000 0.0000000 0.0000000 0.0000000 + 2.3070000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.9050000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.3550000 0.0000000 0.0000000 0.0000000 1.0000000 +O D + 0.1310000 1.0000000 +O F + 65.5460000 1.0000000 0.00000000 + 17.3540000 0.00000000 1.0000000 +O F + 4.0160000 1.0000000 0.0000000 0.0000000 + 1.5540000 0.0000000 1.0000000 0.0000000 + 0.6010000 0.0000000 0.0000000 1.0000000 +O F + 0.2370000 1.0000000 +O G + 48.5780000 1.0000000 +O G + 3.3500000 1.0000000 0.0000000 + 1.1890000 0.0000000 1.0000000 +O G + 0.5170000 1.0000000 +O H + 2.3190000 1.0000000 +O H + 1.0240000 1.0000000 +#BASIS SET: (19s,13p,8d,6f,4g,2h) -> [11s,10p,8d,6f,4g,2h] +F S + 228.8240000 1.0000000 0.00000000 0.00000000 0.00000000 + 101.3390000 0.00000000 1.0000000 0.00000000 0.00000000 + 44.8800000 0.00000000 0.00000000 1.0000000 0.00000000 + 19.8760000 0.00000000 0.00000000 0.00000000 1.0000000 +F S + 211400.0000000 0.0000260 0.0000000 0.0000000 -0.0000060 0.0000000 0.0000000 + 31660.0000000 0.0002010 0.0000000 0.0000000 -0.0000470 0.0000000 0.0000000 + 7202.0000000 0.0010560 0.0000000 0.0000000 -0.0002440 0.0000000 0.0000000 + 2040.0000000 0.0044320 0.0000000 0.0000000 -0.0010310 0.0000000 0.0000000 + 666.4000000 0.0157660 0.0000000 0.0000000 -0.0036830 0.0000000 0.0000000 + 242.0000000 0.0481120 0.0000000 0.0000000 -0.0115130 0.0000000 0.0000000 + 95.5300000 0.1232320 0.0000000 0.0000000 -0.0306630 0.0000000 0.0000000 + 40.2300000 0.2515190 0.0000000 0.0000000 -0.0695720 0.0000000 0.0000000 + 17.7200000 0.3645250 0.0000000 0.0000000 -0.1239920 0.0000000 0.0000000 + 8.0050000 0.2797660 0.0000000 0.0000000 -0.1502140 0.0000000 0.0000000 + 3.5380000 0.0635450 1.0000000 0.0000000 0.0164600 0.0000000 0.0000000 + 1.4580000 0.0011110 0.0000000 1.0000000 0.3925500 0.0000000 0.0000000 + 0.5887000 0.0012580 0.0000000 0.0000000 0.5321640 1.0000000 0.0000000 + 0.2324000 -0.0000350 0.0000000 0.0000000 0.1965240 0.0000000 1.0000000 +F S + 0.0806000 1.0000000 +F P + 277.9380000 1.0000000 0.00000000 0.00000000 0.00000000 + 110.1620000 0.00000000 1.0000000 0.00000000 0.00000000 + 43.6630000 0.00000000 0.00000000 1.0000000 0.00000000 + 17.3060000 0.00000000 0.00000000 0.00000000 1.0000000 +F P + 241.9000000 0.0000000 0.0000000 0.0010020 0.0000000 0.0000000 + 57.1700000 0.0000000 0.0000000 0.0080540 0.0000000 0.0000000 + 18.1300000 0.0000000 0.0000000 0.0380480 0.0000000 0.0000000 + 6.6240000 0.0000000 0.0000000 0.1237790 0.0000000 0.0000000 + 2.6220000 1.0000000 0.0000000 0.2660600 0.0000000 0.0000000 + 1.0570000 0.0000000 1.0000000 0.3717960 0.0000000 0.0000000 + 0.4176000 0.0000000 0.0000000 0.3328900 1.0000000 0.0000000 + 0.1574000 0.0000000 0.0000000 0.1284910 0.0000000 1.0000000 +F P + 0.0550000 1.0000000 +F D + 170.8900000 1.0000000 0.00000000 0.00000000 + 60.9550000 0.00000000 1.0000000 0.00000000 + 21.7310000 0.00000000 0.00000000 1.0000000 +F D + 7.7600000 1.0000000 0.0000000 0.0000000 0.0000000 + 3.0320000 0.0000000 1.0000000 0.0000000 0.0000000 + 1.1850000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.4630000 0.0000000 0.0000000 0.0000000 1.0000000 +F D + 0.1720000 1.0000000 +F F + 82.2900000 1.0000000 0.00000000 + 22.3370000 0.00000000 1.0000000 +F F + 5.3980000 1.0000000 0.0000000 0.0000000 + 2.0780000 0.0000000 1.0000000 0.0000000 + 0.8000000 0.0000000 0.0000000 1.0000000 +F F + 0.3310000 1.0000000 +F G + 49.7270000 1.0000000 +F G + 4.3380000 1.0000000 0.0000000 + 1.5130000 0.0000000 1.0000000 +F G + 0.6630000 1.0000000 +F H + 2.9950000 1.0000000 +F H + 1.3260000 1.0000000 +#BASIS SET: (19s,13p,8d,6f,4g,2h) -> [11s,10p,8d,6f,4g,2h] +Ne S + 276.5710000 1.0000000 0.00000000 0.00000000 0.00000000 + 122.9750000 0.00000000 1.0000000 0.00000000 0.00000000 + 54.6800000 0.00000000 0.00000000 1.0000000 0.00000000 + 24.3130000 0.00000000 0.00000000 0.00000000 1.0000000 +Ne S + 262700.0000000 0.0000260 0.0000000 0.0000000 -0.0000060 0.0000000 0.0000000 + 39350.0000000 0.0002000 0.0000000 0.0000000 -0.0000470 0.0000000 0.0000000 + 8955.0000000 0.0010500 0.0000000 0.0000000 -0.0002470 0.0000000 0.0000000 + 2538.0000000 0.0044000 0.0000000 0.0000000 -0.0010380 0.0000000 0.0000000 + 829.9000000 0.0156490 0.0000000 0.0000000 -0.0037110 0.0000000 0.0000000 + 301.5000000 0.0477580 0.0000000 0.0000000 -0.0115930 0.0000000 0.0000000 + 119.0000000 0.1229430 0.0000000 0.0000000 -0.0310860 0.0000000 0.0000000 + 50.0000000 0.2524830 0.0000000 0.0000000 -0.0709720 0.0000000 0.0000000 + 21.9800000 0.3663140 0.0000000 0.0000000 -0.1272660 0.0000000 0.0000000 + 9.8910000 0.2796170 0.0000000 0.0000000 -0.1512310 0.0000000 0.0000000 + 4.3270000 0.0616510 1.0000000 0.0000000 0.0246660 0.0000000 0.0000000 + 1.8040000 0.0009340 0.0000000 1.0000000 0.3996120 0.0000000 0.0000000 + 0.7288000 0.0013670 0.0000000 0.0000000 0.5266160 1.0000000 0.0000000 + 0.2867000 -0.0000380 0.0000000 0.0000000 0.1908540 0.0000000 1.0000000 +Ne S + 0.0957000 1.0000000 +Ne P + 341.4140000 1.0000000 0.00000000 0.00000000 0.00000000 + 135.4280000 0.00000000 1.0000000 0.00000000 0.00000000 + 53.7200000 0.00000000 0.00000000 1.0000000 0.00000000 + 21.3090000 0.00000000 0.00000000 0.00000000 1.0000000 +Ne P + 299.1000000 0.0000000 0.0000000 0.0010380 0.0000000 0.0000000 + 70.7300000 0.0000000 0.0000000 0.0083750 0.0000000 0.0000000 + 22.4800000 0.0000000 0.0000000 0.0396930 0.0000000 0.0000000 + 8.2460000 0.0000000 0.0000000 0.1280560 0.0000000 0.0000000 + 3.2690000 1.0000000 0.0000000 0.2703250 0.0000000 0.0000000 + 1.3150000 0.0000000 1.0000000 0.3709630 0.0000000 0.0000000 + 0.5158000 0.0000000 0.0000000 0.3284990 1.0000000 0.0000000 + 0.1918000 0.0000000 0.0000000 0.1275880 0.0000000 1.0000000 +Ne P + 0.0654000 1.0000000 +Ne D + 212.1760000 1.0000000 0.00000000 0.00000000 + 75.7500000 0.00000000 1.0000000 0.00000000 + 27.0440000 0.00000000 0.00000000 1.0000000 +Ne D + 9.8370000 1.0000000 0.0000000 0.0000000 0.0000000 + 3.8440000 0.0000000 1.0000000 0.0000000 0.0000000 + 1.5020000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.5870000 0.0000000 0.0000000 0.0000000 1.0000000 +Ne D + 0.2130000 1.0000000 +Ne F + 102.5860000 1.0000000 0.00000000 + 28.0290000 0.00000000 1.0000000 +Ne F + 7.0900000 1.0000000 0.0000000 0.0000000 + 2.7380000 0.0000000 1.0000000 0.0000000 + 1.0570000 0.0000000 0.0000000 1.0000000 +Ne F + 0.4250000 1.0000000 +Ne G + 38.7940000 1.0000000 +Ne G + 5.4600000 1.0000000 0.0000000 + 1.8800000 0.0000000 1.0000000 +Ne G + 0.8090000 1.0000000 +Ne H + 3.7760000 1.0000000 +Ne H + 1.6280000 1.0000000 +#BASIS SET: (24s,17p,9d,7f,5g,3h) -> [12s,11p,9d,7f,5g,3h] +Na S + 157.4890000 1.00000000 0.00000000 0.00000000 0.00000000 + 27.9270000 0.00000000 1.0000000 0.00000000 0.00000000 + 4.9520000 0.00000000 0.00000000 1.0000000 0.00000000 + 0.8780000 0.00000000 0.00000000 0.00000000 1.0000000 +Na S +1224000.0000000 0.00000500 -0.00000100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 183200.0000000 0.00003700 -0.00000900 0.0000000 0.0000000 0.00000100 0.0000000 0.0000000 + 41700.0000000 0.00019600 -0.00004800 0.0000000 0.0000000 0.00000700 0.0000000 0.0000000 + 11810.0000000 0.00082700 -0.00020200 0.0000000 0.0000000 0.00003000 0.0000000 0.0000000 + 3853.0000000 0.00300300 -0.00073600 0.0000000 0.0000000 0.00011100 0.0000000 0.0000000 + 1391.0000000 0.00970300 -0.00238700 0.0000000 0.0000000 0.00035900 0.0000000 0.0000000 + 542.5000000 0.02823400 -0.00705000 0.0000000 0.0000000 0.00106300 0.0000000 0.0000000 + 224.9000000 0.07320600 -0.01878600 0.0000000 0.0000000 0.00282700 0.0000000 0.0000000 + 97.9300000 0.16289700 -0.04461500 0.0000000 0.0000000 0.00676700 0.0000000 0.0000000 + 44.3100000 0.28870800 -0.08977400 0.0000000 0.0000000 0.01364800 0.0000000 0.0000000 + 20.6500000 0.34682900 -0.14294000 0.0000000 0.0000000 0.02228100 0.0000000 0.0000000 + 9.7290000 0.20686500 -0.12431500 0.0000000 0.0000000 0.01960100 0.0000000 0.0000000 + 4.2280000 0.03280100 0.09996500 0.0000000 0.0000000 -0.01677100 0.0000000 0.0000000 + 1.9690000 -0.00064800 0.41708000 0.0000000 0.0000000 -0.07737300 0.0000000 0.0000000 + 0.8890000 0.00145900 0.47512300 0.0000000 0.0000000 -0.11350100 0.0000000 0.0000000 + 0.3964000 -0.00017800 0.16326800 1.0000000 0.0000000 -0.13913000 0.0000000 0.0000000 + 0.0699300 0.00009100 0.00309500 0.0000000 1.0000000 0.44008300 0.0000000 0.0000000 + 0.0328900 -0.00008300 -0.00155300 0.0000000 0.0000000 0.53895200 1.0000000 0.0000000 + 0.0161200 0.00002900 0.00055800 0.0000000 0.0000000 0.13388900 0.0000000 1.0000000 +Na S + 5.100000E-03 1.0000000 +Na P + 9.8690000 1.0000000 0.00000000 0.00000000 0.00000000 + 4.4140000 0.00000000 1.0000000 0.00000000 0.00000000 + 1.9740000 0.00000000 0.00000000 1.0000000 0.00000000 + 0.8830000 0.00000000 0.00000000 0.00000000 1.0000000 +Na P + 413.4000000 0.00090800 0.0000000 0.0000000 0.0000000 -0.00009000 0.0000000 + 97.9800000 0.00741800 0.0000000 0.0000000 0.0000000 -0.00073900 0.0000000 + 31.3700000 0.03574600 0.0000000 0.0000000 0.0000000 -0.00357300 0.0000000 + 11.6200000 0.11852000 0.0000000 0.0000000 0.0000000 -0.01201400 0.0000000 + 4.6710000 0.26140300 0.0000000 0.0000000 0.0000000 -0.02671800 0.0000000 + 1.9180000 0.37839500 0.0000000 0.0000000 0.0000000 -0.03927500 0.0000000 + 0.7775000 0.33463200 0.0000000 0.0000000 0.0000000 -0.03760800 0.0000000 + 0.3013000 0.12684400 0.0000000 0.0000000 0.0000000 -0.04332300 0.0000000 + 0.2275000 -0.01471200 1.0000000 0.0000000 0.0000000 0.05180000 0.0000000 + 0.0752700 0.00568600 0.0000000 1.0000000 0.0000000 0.26019400 0.0000000 + 0.0312600 -0.00171000 0.0000000 0.0000000 1.0000000 0.54968100 0.0000000 + 0.0134200 0.00054700 0.0000000 0.0000000 0.0000000 0.28187200 1.0000000 +Na P + 5.500000E-03 1.0000000 +Na D + 14.4010000 1.0000000 0.00000000 0.00000000 0.00000000 + 6.1840000 0.00000000 1.0000000 0.00000000 0.00000000 + 2.6560000 0.00000000 0.00000000 1.0000000 0.00000000 + 1.1400000 0.00000000 0.00000000 0.00000000 1.0000000 +Na D + 0.2734000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.1538000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.0865000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0487000 0.0000000 0.0000000 0.0000000 1.0000000 +Na D + 2.290000E-02 1.0000000 +Na F + 10.5240000 1.0000000 0.00000000 0.00000000 + 4.4050000 0.00000000 1.0000000 0.00000000 + 1.8440000 0.00000000 0.00000000 1.0000000 +Na F + 0.4000000 1.0000000 0.0000000 0.0000000 + 0.1912000 0.0000000 1.0000000 0.0000000 + 0.1036000 0.0000000 0.0000000 1.0000000 +Na F + 4.140000E-02 1.0000000 +Na G + 7.3260000 1.0000000 0.00000000 + 2.7270000 0.00000000 1.0000000 +Na G + 0.4250000 1.0000000 0.0000000 + 0.1722000 0.0000000 1.0000000 +Na G + 7.320000E-02 1.0000000 +Na H + 5.1330000 1.0000000 +Na H + 0.2000000 1.0000000 +Na H + 1.048000E-01 1.0000000 +#BASIS SET: (25s,19p,9d,7f,5g,3h) -> [12s,11p,9d,7f,5g,3h] +Mg S +2968000.0000000 0.197177E-05 -0.498160E-06 0.0000000 0.0000000 0.0000000 0.960175E-07 0.0000000 + 444300.0000000 0.153362E-04 -0.387563E-05 0.0000000 0.0000000 0.0000000 0.746164E-06 0.0000000 + 101100.0000000 0.806852E-04 -0.203854E-04 0.0000000 0.0000000 0.0000000 0.393119E-05 0.0000000 + 28640.0000000 0.340771E-03 -0.861659E-04 0.0000000 0.0000000 0.0000000 0.165812E-04 0.0000000 + 9343.0000000 0.124194E-02 -0.314176E-03 0.0000000 0.0000000 0.0000000 0.606257E-04 0.0000000 + 3373.0000000 0.404124E-02 -0.102577E-02 0.0000000 0.0000000 0.0000000 0.197322E-03 0.0000000 + 1316.0000000 0.119797E-01 -0.305816E-02 0.0000000 0.0000000 0.0000000 0.590881E-03 0.0000000 + 545.8000000 0.324253E-01 -0.841063E-02 0.0000000 0.0000000 0.0000000 0.161904E-02 0.0000000 + 238.1000000 0.789332E-01 -0.211202E-01 0.0000000 0.0000000 0.0000000 0.409756E-02 0.0000000 + 108.2000000 0.166575E+00 -0.476882E-01 0.0000000 0.0000000 0.0000000 0.922989E-02 0.0000000 + 50.8000000 0.282871E+00 -0.924119E-01 0.0000000 0.0000000 0.0000000 0.182168E-01 0.0000000 + 24.4800000 0.331890E+00 -0.142548E+00 0.0000000 0.0000000 0.0000000 0.282884E-01 0.0000000 + 11.9300000 0.203287E+00 -0.126168E+00 0.0000000 0.0000000 0.0000000 0.265059E-01 0.0000000 + 5.5430000 0.382897E-01 0.715282E-01 0.0000000 0.0000000 0.0000000 -0.172053E-01 0.0000000 + 2.6750000 0.308916E-03 0.383039E+00 0.0000000 0.0000000 0.0000000 -0.885917E-01 0.0000000 + 1.2630000 0.138907E-02 0.490133E+00 0.0000000 0.0000000 0.0000000 -0.163871E+00 0.0000000 + 0.5883000 -0.136159E-03 0.204381E+00 1.0000000 0.0000000 0.0000000 -0.159506E+00 0.0000000 + 0.1496000 0.855322E-04 0.702231E-02 0.0000000 1.0000000 0.0000000 0.321715E+00 0.0000000 + 0.0670000 -0.569102E-04 -0.267874E-02 0.0000000 0.0000000 1.0000000 0.591373E+00 0.0000000 + 0.0295200 0.177259E-04 0.693690E-03 0.0000000 0.0000000 0.0000000 0.236866E+00 1.0000000 +Mg S + 14.3960000 1.0000000 0.00000000 0.00000000 0.00000000 + 8.1290000 0.00000000 1.0000000 0.00000000 0.00000000 + 4.5900000 0.00000000 0.00000000 1.0000000 0.00000000 + 2.5920000 0.00000000 0.00000000 0.00000000 1.0000000 +Mg S + 1.080000E-02 1.0000000 +Mg P + 67.7730000 1.0000000 0.00000000 0.00000000 0.00000000 + 24.8870000 0.00000000 1.0000000 0.00000000 0.00000000 + 9.1390000 0.00000000 0.00000000 1.0000000 0.00000000 + 3.3560000 0.00000000 0.00000000 0.00000000 1.0000000 +Mg P + 1441.0000000 0.152407E-03 0.0000000 0.0000000 -0.241031E-04 0.0000000 0.0000000 + 341.4000000 0.132764E-02 0.0000000 0.0000000 -0.210809E-03 0.0000000 0.0000000 + 110.7000000 0.721937E-02 0.0000000 0.0000000 -0.114530E-02 0.0000000 0.0000000 + 41.9700000 0.285205E-01 0.0000000 0.0000000 -0.456417E-02 0.0000000 0.0000000 + 17.4900000 0.865346E-01 0.0000000 0.0000000 -0.139603E-01 0.0000000 0.0000000 + 7.7530000 0.194950E+00 0.0000000 0.0000000 -0.321105E-01 0.0000000 0.0000000 + 3.5340000 0.312051E+00 0.0000000 0.0000000 -0.516217E-01 0.0000000 0.0000000 + 1.6140000 0.348476E+00 0.0000000 0.0000000 -0.613713E-01 0.0000000 0.0000000 + 0.7299000 0.218886E+00 0.0000000 0.0000000 -0.442465E-01 0.0000000 0.0000000 + 0.3029000 0.435579E-01 0.0000000 0.0000000 0.523191E-01 0.0000000 0.0000000 + 0.1583000 -0.373747E-02 1.0000000 0.0000000 0.221692E+00 0.0000000 0.0000000 + 0.0819000 0.305123E-02 0.0000000 1.0000000 0.395255E+00 0.0000000 0.0000000 + 0.0412300 -0.866922E-03 0.0000000 0.0000000 0.364078E+00 1.0000000 0.0000000 + 0.0198800 0.230517E-03 0.0000000 0.0000000 0.977952E-01 0.0000000 1.0000000 +Mg P + 7.100000E-03 1.0000000 +Mg D + 24.823000 1.0000000 0.00000000 0.00000000 0.00000000 + 11.820000 0.00000000 1.0000000 0.00000000 0.00000000 + 5.6290000 0.00000000 0.00000000 1.0000000 0.00000000 + 2.3030000 0.00000000 0.00000000 0.00000000 1.0000000 +Mg D + 1.1710000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.5320000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.2420000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1100000 0.0000000 0.0000000 0.0000000 1.0000000 +Mg D + 3.710000E-02 1.0000000 +Mg F + 13.0000000 1.0000000 0.00000000 0.00000000 + 5.4710000 0.00000000 1.0000000 0.00000000 + 2.3030000 0.00000000 0.00000000 1.0000000 +Mg F + 0.4480000 1.0000000 0.0000000 0.0000000 + 0.2640000 0.0000000 1.0000000 0.0000000 + 0.1550000 0.0000000 0.0000000 1.0000000 +Mg F + 5.790000E-02 1.0000000 +Mg G + 9.3890000 1.0000000 0.00000000 + 3.5300000 0.00000000 1.0000000 +Mg G + 0.4440000 1.0000000 0.0000000 + 0.2400000 0.0000000 1.0000000 +Mg G + 9.470000E-02 1.0000000 +Mg H + 6.7210000 1.0000000 +Mg H + 0.3750000 1.0000000 +Mg H + 1.577000E-01 1.0000000 +#BASIS SET: (21s,13p,9d,7f,5g,3h) -> [12s,11p,9d,7f,5g,3h] +Al S +3269000.0000000 0.0000021 -0.0000006 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 489400.0000000 0.0000166 -0.0000043 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 111400.0000000 0.0000875 -0.0000227 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 31560.0000000 0.0003690 -0.0000960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 10320.0000000 0.0013390 -0.0003484 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3731.0000000 0.0043564 -0.0011384 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1456.0000000 0.0128955 -0.0033874 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 604.1000000 0.0348201 -0.0093151 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 263.5000000 0.0843530 -0.0233023 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 119.8000000 0.1759070 -0.0523486 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 56.3200000 0.2920910 -0.0999499 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 27.1900000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 13.2600000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 6.0520000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2.9810000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.4760000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0.7334000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.2447000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.1088000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0467200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Al S + 0.0177000 1.0000000 +Al P + 1461.0000000 0.0002086 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 346.2000000 0.0018101 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 112.2000000 0.0097343 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 42.5100000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 17.7200000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 7.8520000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.5710000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.6370000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0.7382000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.2577000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.0977300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0369000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Al P + 0.0115000 1.0000000 +Al D + 30.2400000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 14.2490000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 6.7142000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.1630000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.3170000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.5260000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.2100000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0840000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Al D + 0.0294000 1.0000000 +Al F + 15.6410000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 6.5270000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2.7240000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.5130000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.2580000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1300000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Al F + 0.0509000 1.0000000 +Al G + 11.8300000 1.0000000 0.0000000 0.0000000 0.0000000 + 4.5020000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.5430000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.2520000 0.0000000 0.0000000 0.0000000 1.0000000 +Al G + 0.1069000 1.0000000 +Al H + 8.5080000 1.0000000 0.0000000 + 0.4460000 0.0000000 1.0000000 +Al H + 0.2270000 1.0000000 +#BASIS SET: (21s,13p,9d,7f,5g,3h) -> [12s,11p,9d,7f,5g,3h] +Si S +3948000.0000000 0.0000020 -0.0000005 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 591100.0000000 0.0000158 -0.0000042 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 134500.0000000 0.0000834 -0.0000222 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 38120.0000000 0.0003514 -0.0000936 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 12460.0000000 0.0012766 -0.0003401 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4504.0000000 0.0041519 -0.0011106 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1758.0000000 0.0123030 -0.0033088 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 729.1000000 0.0333102 -0.0091160 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 318.0000000 0.0809845 -0.0228790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 144.6000000 0.1702900 -0.0517119 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 67.9700000 0.2868790 -0.0999091 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 32.8200000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 16.0300000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 7.3960000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.6610000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.8230000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0.9147000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.3393000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.1500000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0643800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Si S + 0.0260000 1.0000000 +Si P + 1780.0000000 0.0002012 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 421.8000000 0.0017494 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 136.7000000 0.0094814 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 51.8100000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 21.6000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 9.5630000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4.3500000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2.0060000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0.9205000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.3500000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.1381000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0533800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Si P + 0.0192000 1.0000000 +Si D + 39.9340000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 19.4830000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 9.5050000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4.6380000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2.0820000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.8170000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.3210000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1260000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Si D + 0.0468000 1.0000000 +Si F + 18.9640000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 7.9560000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.3380000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.6880000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.3410000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1690000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Si F + 0.0735000 1.0000000 +Si G + 14.5040000 1.0000000 0.0000000 0.0000000 0.0000000 + 5.5810000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.7050000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.3200000 0.0000000 0.0000000 0.0000000 1.0000000 +Si G + 0.1510000 1.0000000 +Si H + 10.5360000 1.0000000 0.0000000 + 0.5830000 0.0000000 1.0000000 +Si H + 0.3230000 1.0000000 +#BASIS SET: (21s,13p,9d,7f,5g,3h) -> [12s,11p,9d,7f,5g,3h] +P S +4666000.0000000 0.0000020 -0.0000005 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 698600.0000000 0.0000153 -0.0000042 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 159000.0000000 0.0000805 -0.0000218 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 45040.0000000 0.0003397 -0.0000923 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 14720.0000000 0.0012329 -0.0003351 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 5323.0000000 0.0040135 -0.0010951 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2076.0000000 0.0119124 -0.0032680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 861.1000000 0.0322511 -0.0089995 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 375.7000000 0.0786643 -0.0226528 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 170.8000000 0.1664580 -0.0514650 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 80.2900000 0.2830390 -0.1001860 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 38.7700000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 18.9300000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 8.7960000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4.3580000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2.1740000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.0950000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.4400000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.1945000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 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0.0000000 0.0000000 + 1.0540000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.4180000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1660000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +P D + 0.0624000 1.0000000 +P F + 22.9200000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 9.6830000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4.0910000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.9230000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.4500000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.2190000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +P F + 0.0950000 1.0000000 +P G + 17.3220000 1.0000000 0.0000000 0.0000000 0.0000000 + 6.7170000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.9030000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.4120000 0.0000000 0.0000000 0.0000000 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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1007.0000000 0.0312748 -0.0088722 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 439.5000000 0.0764387 -0.0223771 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 199.8000000 0.1627000 -0.0510577 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 93.9200000 0.2793280 -0.1002250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 45.3400000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 22.1500000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 10.3400000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 5.1190000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2.5530000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.2820000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.5450000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.2411000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1035000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +S S + 0.0420000 1.0000000 +S P + 2200.0000000 0.0002390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 521.4000000 0.0020769 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 169.0000000 0.0112363 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 64.0500000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 26.7200000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 11.8300000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 5.3780000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2.4820000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.1160000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.4848000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.2006000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0795100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +S P + 0.0294000 1.0000000 +S D + 56.6940000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 28.0700000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 13.8980000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 6.8810000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.2030000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 1.2810000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.5120000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.2050000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +S D + 0.0794000 1.0000000 +S F + 26.3820000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 11.0720000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4.6470000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 1.0960000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.5290000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.2550000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +S F + 0.1188000 1.0000000 +S G + 20.3460000 1.0000000 0.0000000 0.0000000 0.0000000 + 7.9080000 0.0000000 1.0000000 0.0000000 0.0000000 + 1.0710000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.4630000 0.0000000 0.0000000 0.0000000 1.0000000 +S G + 0.2200000 1.0000000 +S H + 15.3060000 1.0000000 0.0000000 + 0.8720000 0.0000000 1.0000000 +S H + 0.4720000 1.0000000 +#BASIS SET: (21s,13p,9d,7f,5g,3h) -> [12s,11p,9d,7f,5g,3h] +Cl S +6410000.0000000 0.0000018 -0.0000005 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 959600.0000000 0.0000141 -0.0000040 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 218300.0000000 0.0000742 -0.0000208 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 61810.0000000 0.0003141 -0.0000881 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 20140.0000000 0.0011464 -0.0003217 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 7264.0000000 0.0037389 -0.0010528 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2832.0000000 0.0110946 -0.0031418 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1175.0000000 0.0301152 -0.0086636 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 512.6000000 0.0739145 -0.0219353 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 233.0000000 0.1582580 -0.0502584 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 109.5000000 0.2747530 -0.0995414 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 52.8600000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 25.8400000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 12.1700000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 6.0300000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.0120000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.5110000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.6604000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.2926000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1254000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Cl S + 0.0479000 1.0000000 +Cl P + 2548.0000000 0.0002357 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 603.7000000 0.0020516 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 195.6000000 0.0111543 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 74.1500000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 30.9400000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 13.6900000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 6.2290000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2.8780000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.2820000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.5641000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.2348000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.0931200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Cl P + 0.0348000 1.0000000 +Cl D + 65.8370000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 32.6870000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 16.2280000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 8.0570000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.7810000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 1.5290000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.6180000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.2500000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Cl D + 0.1003000 1.0000000 +Cl F + 30.6910000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 12.8840000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 5.4090000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 1.3450000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.6560000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.3200000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Cl F + 0.1640000 1.0000000 +Cl G + 23.4460000 1.0000000 0.0000000 0.0000000 0.0000000 + 9.1210000 0.0000000 1.0000000 0.0000000 0.0000000 + 1.3020000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.5560000 0.0000000 0.0000000 0.0000000 1.0000000 +Cl G + 0.2770000 1.0000000 +Cl H + 18.0660000 1.0000000 0.0000000 + 1.0530000 0.0000000 1.0000000 +Cl H + 0.6070000 1.0000000 +#BASIS SET: (21s,13p,9d,7f,5g,3h) -> [12s,11p,9d,7f,5g,3h] +Ar S +7401000.0000000 0.0000018 -0.0000005 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 +1108000.0000000 0.0000136 -0.0000039 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 252100.0000000 0.0000716 -0.0000203 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 71380.0000000 0.0003030 -0.0000861 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 23260.0000000 0.0011061 -0.0003144 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 8390.0000000 0.0036067 -0.0010284 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3271.0000000 0.0107132 -0.0030727 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1357.0000000 0.0291068 -0.0084753 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 592.0000000 0.0716601 -0.0215201 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 269.1000000 0.1541405 -0.0494493 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 126.5000000 0.2704171 -0.0987759 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 61.0300000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 29.8600000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 14.1700000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 7.0220000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.5110000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.7580000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.7841000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.3480000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1491000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Ar S + 0.0538000 1.0000000 +Ar P + 2927.0000000 0.0002320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 693.5000000 0.0020233 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 224.7000000 0.0110340 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 85.1700000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 35.5300000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.7300000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 7.1650000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3.3220000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1.4780000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 0.6552000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.2751000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.1097000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Ar P + 0.0402000 1.0000000 +Ar D + 76.8080000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 38.7370000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 19.5370000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 9.8530000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4.7760000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 1.9170000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.7700000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.3090000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Ar D + 0.1210000 1.0000000 +Ar F + 35.8730000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 15.1400000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 6.3900000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 + 1.6680000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 + 0.8250000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.4080000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 +Ar F + 0.2090000 1.0000000 +Ar G + 26.5600000 1.0000000 0.0000000 0.0000000 0.0000000 + 10.3060000 0.0000000 1.0000000 0.0000000 0.0000000 + 1.5620000 0.0000000 0.0000000 1.0000000 0.0000000 + 0.6650000 0.0000000 0.0000000 0.0000000 1.0000000 +Ar G + 0.3340000 1.0000000 +Ar H + 21.1040000 1.0000000 0.0000000 + 1.2640000 0.0000000 1.0000000 +Ar H + 0.7420000 1.0000000 +END diff --git a/pyscf/gto/basis/aug-cc-pcvdz.0.nw b/pyscf/gto/basis/aug-cc-pcvdz.0.nw new file mode 100644 index 0000000000..d5d20ec4f1 --- /dev/null +++ b/pyscf/gto/basis/aug-cc-pcvdz.0.nw @@ -0,0 +1,534 @@ +#---------------------------------------------------------------------- +# Basis Set Exchange +# Version v0.9 +# https://www.basissetexchange.org +#---------------------------------------------------------------------- +# Basis set: aug-cc-pCVDZ +# Description: DZP Double Zeta + Polarization + Tight Core + Diffuse +# Role: orbital +# Version: 0 (Data from the original Basis Set Exchange) +#---------------------------------------------------------------------- + + +BASIS "ao basis" SPHERICAL PRINT +#BASIS SET: (11s,6p,2d) -> [5s,4p,2d] +Li S + 1469.0000000 0.0007660 -0.0001200 0.0000000 + 220.5000000 0.0058920 -0.0009230 0.0000000 + 50.2600000 0.0296710 -0.0046890 0.0000000 + 14.2400000 0.1091800 -0.0176820 0.0000000 + 4.5810000 0.2827890 -0.0489020 0.0000000 + 1.5800000 0.4531230 -0.0960090 0.0000000 + 0.5640000 0.2747740 -0.1363800 0.0000000 + 0.0734500 0.0097510 0.5751020 0.0000000 + 0.0280500 -0.0031800 0.5176610 1.0000000 +Li S + 0.9060000 1.0000000 +Li S + 0.0086400 1.0000000 +Li P + 3.2420000 1.0000000 +Li P + 1.5340000 0.0227840 0.0000000 + 0.2749000 0.1391070 0.0000000 + 0.0736200 0.5003750 0.0000000 + 0.0240300 0.5084740 1.0000000 +Li P + 0.0057900 1.0000000 +Li D + 0.1239000 1.0000000 +Li D + 0.0725000 1.0000000 +#BASIS SET: (11s,6p,2d) -> [5s,4p,2d] +Be S + 2940.0000000 0.0006800 -0.0001230 0.0000000 + 441.2000000 0.0052360 -0.0009660 0.0000000 + 100.5000000 0.0266060 -0.0048310 0.0000000 + 28.4300000 0.0999930 -0.0193140 0.0000000 + 9.1690000 0.2697020 -0.0532800 0.0000000 + 3.1960000 0.4514690 -0.1207230 0.0000000 + 1.1590000 0.2950740 -0.1334350 0.0000000 + 0.1811000 0.0125870 0.5307670 0.0000000 + 0.0589000 -0.0037560 0.5801170 1.0000000 +Be S + 1.8600000 1.0000000 +Be S + 0.0187700 1.0000000 +Be P + 6.1630000 1.0000000 +Be P + 3.6190000 0.0291110 0.0000000 + 0.7110000 0.1693650 0.0000000 + 0.1951000 0.5134580 0.0000000 + 0.0601800 0.4793380 1.0000000 +Be P + 0.0085000 1.0000000 +Be D + 0.2380000 1.0000000 +Be D + 0.0740000 1.0000000 +#BASIS SET: (11s,6p,2d) -> [5s,4p,2d] +B S + 4570.0000000 0.0006960 -0.0001390 0.0000000 + 685.9000000 0.0053530 -0.0010970 0.0000000 + 156.5000000 0.0271340 -0.0054440 0.0000000 + 44.4700000 0.1013800 -0.0219160 0.0000000 + 14.4800000 0.2720550 -0.0597510 0.0000000 + 5.1310000 0.4484030 -0.1387320 0.0000000 + 1.8980000 0.2901230 -0.1314820 0.0000000 + 0.3329000 0.0143220 0.5395260 0.0000000 + 0.1043000 -0.0034860 0.5807740 1.0000000 +B S + 3.0660000 1.0000000 +B S + 0.0310500 1.0000000 +B P + 9.9400000 1.0000000 +B P + 6.0010000 0.0354810 0.0000000 + 1.2410000 0.1980720 0.0000000 + 0.3364000 0.5052300 0.0000000 + 0.0953800 0.4794990 1.0000000 +B P + 0.0237800 1.0000000 +B D + 0.3430000 1.0000000 +B D + 0.0904000 1.0000000 +#BASIS SET: (11s,6p,2d) -> [5s,4p,2d] +C S + 6665.0000000 0.0006920 -0.0001460 0.0000000 + 1000.0000000 0.0053290 -0.0011540 0.0000000 + 228.0000000 0.0270770 -0.0057250 0.0000000 + 64.7100000 0.1017180 -0.0233120 0.0000000 + 21.0600000 0.2747400 -0.0639550 0.0000000 + 7.4950000 0.4485640 -0.1499810 0.0000000 + 2.7970000 0.2850740 -0.1272620 0.0000000 + 0.5215000 0.0152040 0.5445290 0.0000000 + 0.1596000 -0.0031910 0.5804960 1.0000000 +C S + 4.5300000 1.0000000 +C S + 0.0469000 1.0000000 +C P + 14.5570000 1.0000000 +C P + 9.4390000 0.0381090 0.0000000 + 2.0020000 0.2094800 0.0000000 + 0.5456000 0.5085570 0.0000000 + 0.1517000 0.4688420 1.0000000 +C P + 0.0404100 1.0000000 +C D + 0.5500000 1.0000000 +C D + 0.1510000 1.0000000 +#BASIS SET: (11s,6p,2d) -> [5s,4p,2d] +N S + 9046.0000000 0.0007000 -0.0001530 0.0000000 + 1357.0000000 0.0053890 -0.0012080 0.0000000 + 309.3000000 0.0274060 -0.0059920 0.0000000 + 87.7300000 0.1032070 -0.0245440 0.0000000 + 28.5600000 0.2787230 -0.0674590 0.0000000 + 10.2100000 0.4485400 -0.1580780 0.0000000 + 3.8380000 0.2782380 -0.1218310 0.0000000 + 0.7466000 0.0154400 0.5490030 0.0000000 + 0.2248000 -0.0028640 0.5788150 1.0000000 +N S + 6.2330000 1.0000000 +N S + 0.0612400 1.0000000 +N P + 19.9770000 1.0000000 +N P + 13.5500000 0.0399190 0.0000000 + 2.9170000 0.2171690 0.0000000 + 0.7973000 0.5103190 0.0000000 + 0.2185000 0.4622140 1.0000000 +N P + 0.0561100 1.0000000 +N D + 0.8170000 1.0000000 +N D + 0.2300000 1.0000000 +#BASIS SET: (11s,6p,2d) -> [5s,4p,2d] +O S + 11720.0000000 0.0007100 -0.0001600 0.0000000 + 1759.0000000 0.0054700 -0.0012630 0.0000000 + 400.8000000 0.0278370 -0.0062670 0.0000000 + 113.7000000 0.1048000 -0.0257160 0.0000000 + 37.0300000 0.2830620 -0.0709240 0.0000000 + 13.2700000 0.4487190 -0.1654110 0.0000000 + 5.0250000 0.2709520 -0.1169550 0.0000000 + 1.0130000 0.0154580 0.5573680 0.0000000 + 0.3023000 -0.0025850 0.5727590 1.0000000 +O S + 8.2150000 1.0000000 +O S + 0.0789600 1.0000000 +O P + 26.0560000 1.0000000 +O P + 17.7000000 0.0430180 0.0000000 + 3.8540000 0.2289130 0.0000000 + 1.0460000 0.5087280 0.0000000 + 0.2753000 0.4605310 1.0000000 +O P + 0.0685600 1.0000000 +O D + 1.1850000 1.0000000 +O D + 0.3320000 1.0000000 +#BASIS SET: (11s,6p,2d) -> [5s,4p,2d] +F S + 14710.0000000 0.0007210 -0.0001650 0.0000000 + 2207.0000000 0.0055530 -0.0013080 0.0000000 + 502.8000000 0.0282670 -0.0064950 0.0000000 + 142.6000000 0.1064440 -0.0266910 0.0000000 + 46.4700000 0.2868140 -0.0736900 0.0000000 + 16.7000000 0.4486410 -0.1707760 0.0000000 + 6.3560000 0.2647610 -0.1123270 0.0000000 + 1.3160000 0.0153330 0.5628140 0.0000000 + 0.3897000 -0.0023320 0.5687780 1.0000000 +F S + 10.4260000 1.0000000 +F S + 0.0986300 1.0000000 +F P + 32.8300000 1.0000000 +F P + 22.6700000 0.0448780 0.0000000 + 4.9770000 0.2357180 0.0000000 + 1.3470000 0.5085210 0.0000000 + 0.3471000 0.4581200 1.0000000 +F P + 0.0850200 1.0000000 +F D + 1.6400000 1.0000000 +F D + 0.4640000 1.0000000 +#BASIS SET: (11s,6p,2d) -> [5s,4p,2d] +Ne S + 17880.0000000 0.0007380 -0.0001720 0.0000000 + 2683.0000000 0.0056770 -0.0013570 0.0000000 + 611.5000000 0.0288830 -0.0067370 0.0000000 + 173.5000000 0.1085400 -0.0276630 0.0000000 + 56.6400000 0.2909070 -0.0762080 0.0000000 + 20.4200000 0.4483240 -0.1752270 0.0000000 + 7.8100000 0.2580260 -0.1070380 0.0000000 + 1.6530000 0.0150630 0.5670500 0.0000000 + 0.4869000 -0.0021000 0.5652160 1.0000000 +Ne S + 12.8540000 1.0000000 +Ne S + 0.1230000 1.0000000 +Ne P + 40.1840000 1.0000000 +Ne P + 28.3900000 0.0460870 0.0000000 + 6.2700000 0.2401810 0.0000000 + 1.6950000 0.5087440 0.0000000 + 0.4317000 0.4556600 1.0000000 +Ne P + 0.1064000 1.0000000 +Ne D + 2.2020000 1.0000000 +Ne D + 0.6310000 1.0000000 +#BASIS SET: (14s,10p,3d) -> [6s,5p,3d] +Na S + 31700.0000000 0.458878E-03 -0.112162E-03 0.170160E-04 0.0000000 + 4755.0000000 0.355070E-02 -0.868512E-03 0.130693E-03 0.0000000 + 1082.0000000 0.182618E-01 -0.451330E-02 0.687784E-03 0.0000000 + 306.4000000 0.716650E-01 -0.181436E-01 0.272359E-02 0.0000000 + 99.5300000 0.212346E+00 -0.580799E-01 0.895529E-02 0.0000000 + 35.4200000 0.416203E+00 -0.137653E+00 0.207832E-01 0.0000000 + 13.3000000 0.373020E+00 -0.193908E+00 0.319380E-01 0.0000000 + 4.3920000 0.625054E-01 0.858009E-01 -0.191368E-01 0.0000000 + 1.6760000 -0.624532E-02 0.604419E+00 -0.102595E+00 0.0000000 + 0.5889000 0.243374E-02 0.441719E+00 -0.198945E+00 0.0000000 + 0.0564000 -0.442381E-03 0.130547E-01 0.655952E+00 0.0000000 + 0.0230700 0.241924E-03 -0.568085E-02 0.431153E+00 1.0000000 +Na S + 0.7040000 1.0000000 +Na S + 0.0072500 1.0000000 +Na P + 138.1000000 0.579641E-02 -0.581531E-03 0.0000000 + 32.2400000 0.415756E-01 -0.407306E-02 0.0000000 + 9.9850000 0.162873E+00 -0.167937E-01 0.0000000 + 3.4840000 0.359401E+00 -0.353268E-01 0.0000000 + 1.2310000 0.449988E+00 -0.521971E-01 0.0000000 + 0.4177000 0.227507E+00 -0.168359E-01 0.0000000 + 0.0651300 0.808247E-02 0.434613E+00 0.0000000 + 0.0205300 -0.196293E-02 0.658218E+00 1.0000000 +Na P + 0.7610000 1.0000000 +Na P + 0.0063300 1.0000000 +Na D + 2.9490000 1.0000000 +Na D + 0.0973000 1.0000000 +Na D + 0.0468000 1.0000000 +#BASIS SET: (14s,10p,3d) -> [6s,5p,3d] +Mg S + 47390.0000000 0.346023E-03 -0.877839E-04 0.169628E-04 0.0000000 + 7108.0000000 0.268077E-02 -0.674725E-03 0.129865E-03 0.0000000 + 1618.0000000 0.138367E-01 -0.355603E-02 0.688831E-03 0.0000000 + 458.4000000 0.551767E-01 -0.142154E-01 0.273533E-02 0.0000000 + 149.3000000 0.169660E+00 -0.476748E-01 0.931224E-02 0.0000000 + 53.5900000 0.364703E+00 -0.114892E+00 0.223265E-01 0.0000000 + 20.7000000 0.406856E+00 -0.200676E+00 0.411195E-01 0.0000000 + 8.3840000 0.135089E+00 -0.341224E-01 0.545642E-02 0.0000000 + 2.5420000 0.490884E-02 0.570454E+00 -0.134012E+00 0.0000000 + 0.8787000 0.286460E-03 0.542309E+00 -0.256176E+00 0.0000000 + 0.1077000 0.264590E-04 0.218128E-01 0.605856E+00 0.0000000 + 0.0399900 -0.112708E-04 -0.827700E-02 0.509446E+00 1.0000000 +Mg S + 3.4220000 1.0000000 +Mg S + 0.0148800 1.0000000 +Mg P + 8.2790000 1.0000000 +Mg P + 179.9000000 0.538161E-02 -0.865948E-03 0.0000000 + 42.1400000 0.392418E-01 -0.615978E-02 0.0000000 + 13.1300000 0.157445E+00 -0.261519E-01 0.0000000 + 4.6280000 0.358535E+00 -0.570647E-01 0.0000000 + 1.6700000 0.457226E+00 -0.873906E-01 0.0000000 + 0.5857000 0.215918E+00 -0.122990E-01 0.0000000 + 0.1311000 0.664948E-02 0.502085E+00 0.0000000 + 0.0411200 -0.125304E-03 0.597245E+00 1.0000000 +Mg P + 0.0093500 1.0000000 +Mg D + 3.7040000 1.0000000 +Mg D + 0.1870000 1.0000000 +Mg D + 0.0595000 1.0000000 +#BASIS SET: (14s,10p,3d) -> [6s,5p,3d] +Al S + 64150.0000000 0.290250E-03 -0.758048E-04 0.175078E-04 0.0000000 + 9617.0000000 0.225064E-02 -0.581791E-03 0.134208E-03 0.0000000 + 2189.0000000 0.116459E-01 -0.308113E-02 0.712442E-03 0.0000000 + 620.5000000 0.467377E-01 -0.123112E-01 0.284330E-02 0.0000000 + 202.7000000 0.146299E+00 -0.419781E-01 0.976842E-02 0.0000000 + 73.1500000 0.330283E+00 -0.103371E+00 0.241850E-01 0.0000000 + 28.5500000 0.415861E+00 -0.196308E+00 0.474993E-01 0.0000000 + 11.7700000 0.189253E+00 -0.830002E-01 0.203621E-01 0.0000000 + 3.3000000 0.115889E-01 0.541040E+00 -0.158788E+00 0.0000000 + 1.1730000 -0.128385E-02 0.578796E+00 -0.311694E+00 0.0000000 + 0.1752000 0.425883E-03 0.288147E-01 0.620147E+00 0.0000000 + 0.0647300 -0.199280E-03 -0.953795E-02 0.520943E+00 1.0000000 +Al S + 4.0300000 1.0000000 +Al S + 0.0231000 1.0000000 +Al P + 258.8000000 0.406847E-02 -0.748053E-03 0.0000000 + 60.8900000 0.306815E-01 -0.545796E-02 0.0000000 + 19.1400000 0.129149E+00 -0.245371E-01 0.0000000 + 6.8810000 0.320831E+00 -0.582138E-01 0.0000000 + 2.5740000 0.453815E+00 -0.983756E-01 0.0000000 + 0.9572000 0.275066E+00 -0.260064E-01 0.0000000 + 0.2099000 0.190807E-01 0.464020E+00 0.0000000 + 0.0598600 -0.312848E-02 0.648870E+00 1.0000000 +Al P + 1.5290000 1.0000000 +Al P + 0.0153000 1.0000000 +Al D + 4.7250000 1.0000000 +Al D + 0.1890000 1.0000000 +Al D + 0.0535000 1.0000000 +#BASIS SET: (14s,10p,3d) -> [6s,5p,3d] +Si S + 78860.0000000 0.270443E-03 -0.723177E-04 0.185113E-04 0.0000000 + 11820.0000000 0.209717E-02 -0.555116E-03 0.142236E-03 0.0000000 + 2692.0000000 0.108506E-01 -0.293805E-02 0.752185E-03 0.0000000 + 763.4000000 0.436754E-01 -0.117687E-01 0.302279E-02 0.0000000 + 249.6000000 0.137653E+00 -0.402907E-01 0.103677E-01 0.0000000 + 90.2800000 0.316644E+00 -0.100609E+00 0.262563E-01 0.0000000 + 35.2900000 0.418581E+00 -0.196528E+00 0.523989E-01 0.0000000 + 14.5100000 0.210212E+00 -0.102382E+00 0.290959E-01 0.0000000 + 4.0530000 0.144952E-01 0.527190E+00 -0.178003E+00 0.0000000 + 1.4820000 -0.203590E-02 0.593251E+00 -0.346874E+00 0.0000000 + 0.2517000 0.624186E-03 0.332652E-01 0.623020E+00 0.0000000 + 0.0924300 -0.282872E-03 -0.973662E-02 0.537712E+00 1.0000000 +Si S + 4.9590000 1.0000000 +Si S + 0.0332000 1.0000000 +Si P + 315.9000000 0.392656E-02 -0.858302E-03 0.0000000 + 74.4200000 0.298811E-01 -0.630328E-02 0.0000000 + 23.4800000 0.127212E+00 -0.288255E-01 0.0000000 + 8.4880000 0.320943E+00 -0.694560E-01 0.0000000 + 3.2170000 0.455429E+00 -0.119493E+00 0.0000000 + 1.2290000 0.268563E+00 -0.199581E-01 0.0000000 + 0.2964000 0.188336E-01 0.510268E+00 0.0000000 + 0.0876800 -0.262431E-02 0.600382E+00 1.0000000 +Si P + 1.9980000 1.0000000 +Si P + 0.0250000 1.0000000 +Si D + 5.8060000 1.0000000 +Si D + 0.2750000 1.0000000 +Si D + 0.0823000 1.0000000 +#BASIS SET: (14s,10p,3d) -> [6s,5p,3d] +P S + 94840.0000000 0.255509E-03 -0.696939E-04 0.191199E-04 0.0000000 + 14220.0000000 0.198193E-02 -0.535266E-03 0.147223E-03 0.0000000 + 3236.0000000 0.102760E-01 -0.283709E-02 0.777912E-03 0.0000000 + 917.1000000 0.414823E-01 -0.113983E-01 0.314546E-02 0.0000000 + 299.5000000 0.131984E+00 -0.392929E-01 0.108200E-01 0.0000000 + 108.1000000 0.308662E+00 -0.996364E-01 0.279957E-01 0.0000000 + 42.1800000 0.420647E+00 -0.197983E+00 0.563978E-01 0.0000000 + 17.2800000 0.222878E+00 -0.114860E+00 0.358190E-01 0.0000000 + 4.8580000 0.164035E-01 0.518595E+00 -0.193387E+00 0.0000000 + 1.8180000 -0.254255E-02 0.601847E+00 -0.372097E+00 0.0000000 + 0.3372000 0.748050E-03 0.368612E-01 0.624246E+00 0.0000000 + 0.1232000 -0.330963E-03 -0.970759E-02 0.551721E+00 1.0000000 +P S + 5.9770000 1.0000000 +P S + 0.0417000 1.0000000 +P P + 370.5000000 0.395005E-02 -0.959832E-03 0.0000000 + 87.3300000 0.302492E-01 -0.711177E-02 0.0000000 + 27.5900000 0.129554E+00 -0.327122E-01 0.0000000 + 10.0000000 0.327594E+00 -0.795784E-01 0.0000000 + 3.8250000 0.456992E+00 -0.135016E+00 0.0000000 + 1.4940000 0.253086E+00 -0.910585E-02 0.0000000 + 0.3921000 0.168798E-01 0.537802E+00 0.0000000 + 0.1186000 -0.207093E-02 0.569066E+00 1.0000000 +P P + 2.5240000 1.0000000 +P P + 0.0343000 1.0000000 +P D + 7.0200000 1.0000000 +P D + 0.3730000 1.0000000 +P D + 0.1130000 1.0000000 +#BASIS SET: (14s,10p,3d) -> [6s,5p,3d] +S S + 110800.0000000 0.247635E-03 -0.687039E-04 0.199077E-04 0.0000000 + 16610.0000000 0.192026E-02 -0.527681E-03 0.153483E-03 0.0000000 + 3781.0000000 0.996192E-02 -0.279671E-02 0.809503E-03 0.0000000 + 1071.0000000 0.402975E-01 -0.112651E-01 0.328974E-02 0.0000000 + 349.8000000 0.128604E+00 -0.388834E-01 0.112967E-01 0.0000000 + 126.3000000 0.303480E+00 -0.995025E-01 0.296385E-01 0.0000000 + 49.2600000 0.421432E+00 -0.199740E+00 0.599851E-01 0.0000000 + 20.1600000 0.230781E+00 -0.123360E+00 0.413248E-01 0.0000000 + 5.7200000 0.178971E-01 0.513194E+00 -0.207474E+00 0.0000000 + 2.1820000 -0.297516E-02 0.607120E+00 -0.392889E+00 0.0000000 + 0.4327000 0.849522E-03 0.396753E-01 0.632840E+00 0.0000000 + 0.1570000 -0.367936E-03 -0.946864E-02 0.556924E+00 1.0000000 +S S + 7.0830000 1.0000000 +S S + 0.0507000 1.0000000 +S P + 399.7000000 0.447541E-02 -0.116251E-02 0.0000000 + 94.1900000 0.341708E-01 -0.865664E-02 0.0000000 + 29.7500000 0.144250E+00 -0.390886E-01 0.0000000 + 10.7700000 0.353928E+00 -0.934625E-01 0.0000000 + 4.1190000 0.459085E+00 -0.147994E+00 0.0000000 + 1.6250000 0.206383E+00 0.301904E-01 0.0000000 + 0.4726000 0.102141E-01 0.561573E+00 0.0000000 + 0.1407000 -0.603122E-04 0.534776E+00 1.0000000 +S P + 3.0890000 1.0000000 +S P + 0.0399000 1.0000000 +S D + 8.3630000 1.0000000 +S D + 0.4790000 1.0000000 +S D + 0.1520000 1.0000000 +#BASIS SET: (14s,10p,3d) -> [6s,5p,3d] +Cl S + 127900.0000000 0.241153E-03 -0.678922E-04 0.204986E-04 0.0000000 + 19170.0000000 0.187095E-02 -0.521836E-03 0.158298E-03 0.0000000 + 4363.0000000 0.970827E-02 -0.276513E-02 0.833639E-03 0.0000000 + 1236.0000000 0.393153E-01 -0.111537E-01 0.339880E-02 0.0000000 + 403.6000000 0.125932E+00 -0.385919E-01 0.116738E-01 0.0000000 + 145.7000000 0.299341E+00 -0.994848E-01 0.309622E-01 0.0000000 + 56.8100000 0.421886E+00 -0.201392E+00 0.629533E-01 0.0000000 + 23.2300000 0.237201E+00 -0.130313E+00 0.460257E-01 0.0000000 + 6.6440000 0.191531E-01 0.509443E+00 -0.219312E+00 0.0000000 + 2.5750000 -0.334792E-02 0.610725E+00 -0.408773E+00 0.0000000 + 0.5371000 0.929883E-03 0.421549E-01 0.638465E+00 0.0000000 + 0.1938000 -0.396379E-03 -0.923427E-02 0.562362E+00 1.0000000 +Cl S + 8.2730000 1.0000000 +Cl S + 0.0608000 1.0000000 +Cl P + 417.6000000 0.525982E-02 -0.143570E-02 0.0000000 + 98.3300000 0.398332E-01 -0.107796E-01 0.0000000 + 31.0400000 0.164655E+00 -0.470075E-01 0.0000000 + 11.1900000 0.387322E+00 -0.111030E+00 0.0000000 + 4.2490000 0.457072E+00 -0.153275E+00 0.0000000 + 1.6240000 0.151636E+00 0.894609E-01 0.0000000 + 0.5322000 0.181615E-02 0.579444E+00 0.0000000 + 0.1620000 0.188296E-02 0.483272E+00 1.0000000 +Cl P + 3.6970000 1.0000000 +Cl P + 0.0466000 1.0000000 +Cl D + 9.8440000 1.0000000 +Cl D + 0.6000000 1.0000000 +Cl D + 0.1960000 1.0000000 +#BASIS SET: (14s,10p,3d) -> [6s,5p,3d] +Ar S + 145700.0000000 0.236700E-03 -0.674910E-04 0.210457E-04 0.0000000 + 21840.0000000 0.183523E-02 -0.518522E-03 0.162565E-03 0.0000000 + 4972.0000000 0.952860E-02 -0.274825E-02 0.855463E-03 0.0000000 + 1408.0000000 0.386283E-01 -0.111007E-01 0.349745E-02 0.0000000 + 459.7000000 0.124081E+00 -0.384820E-01 0.120156E-01 0.0000000 + 165.9000000 0.296471E+00 -0.997599E-01 0.321368E-01 0.0000000 + 64.6900000 0.422068E+00 -0.203088E+00 0.655279E-01 0.0000000 + 26.4400000 0.241711E+00 -0.135608E+00 0.499370E-01 0.0000000 + 7.6280000 0.200509E-01 0.507195E+00 -0.229769E+00 0.0000000 + 2.9960000 -0.361000E-02 0.612898E+00 -0.421006E+00 0.0000000 + 0.6504000 0.975607E-03 0.442968E-01 0.642331E+00 0.0000000 + 0.2337000 -0.411316E-03 -0.899278E-02 0.567540E+00 1.0000000 +Ar S + 9.5480000 1.0000000 +Ar S + 0.0709000 1.0000000 +Ar P + 453.7000000 0.570555E-02 -0.160655E-02 0.0000000 + 106.8000000 0.430460E-01 -0.121714E-01 0.0000000 + 33.7300000 0.176591E+00 -0.520789E-01 0.0000000 + 12.1300000 0.406863E+00 -0.123737E+00 0.0000000 + 4.5940000 0.452549E+00 -0.151619E+00 0.0000000 + 1.6780000 0.122801E+00 0.142425E+00 0.0000000 + 0.5909000 -0.445996E-02 0.584501E+00 0.0000000 + 0.1852000 0.205225E-02 0.437540E+00 1.0000000 +Ar P + 4.3610000 1.0000000 +Ar P + 0.0533000 1.0000000 +Ar D + 11.4590000 1.0000000 +Ar D + 0.7380000 1.0000000 +Ar D + 0.2400000 1.0000000 +END diff --git a/pyscf/gto/basis/aug-cc-pcvqz.0.nw b/pyscf/gto/basis/aug-cc-pcvqz.0.nw new file mode 100644 index 0000000000..de335415d0 --- /dev/null +++ b/pyscf/gto/basis/aug-cc-pcvqz.0.nw @@ -0,0 +1,1067 @@ +#---------------------------------------------------------------------- +# Basis Set Exchange +# Version v0.9 +# https://www.basissetexchange.org +#---------------------------------------------------------------------- +# Basis set: aug-cc-pCVQZ +# Description: QZP Quadruple Zeta + Polarization + Tight Core + Diffuse +# Role: orbital +# Version: 0 (Data from the original Basis Set Exchange) +#---------------------------------------------------------------------- + + +BASIS "ao basis" SPHERICAL PRINT +#BASIS SET: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] +Li S + 5.6140000 1.0000000 +Li S + 1.8600000 1.0000000 +Li S + 6601.0000000 0.0001170 0.0000000 0.0000000 -0.0000180 0.0000000 + 989.7000000 0.0009110 0.0000000 0.0000000 -0.0001420 0.0000000 + 225.7000000 0.0047280 0.0000000 0.0000000 -0.0007410 0.0000000 + 64.2900000 0.0191970 0.0000000 0.0000000 -0.0030200 0.0000000 + 21.1800000 0.0630470 0.0000000 0.0000000 -0.0101230 0.0000000 + 7.7240000 0.1632080 0.0000000 0.0000000 -0.0270940 0.0000000 + 3.0030000 0.3148270 0.0000000 0.0000000 -0.0573590 0.0000000 + 1.2120000 0.3939360 0.0000000 0.0000000 -0.0938950 0.0000000 + 0.4930000 0.1969180 0.0000000 0.0000000 -0.1210910 0.0000000 + 0.0951500 0.0099970 1.0000000 0.0000000 0.2766080 0.0000000 + 0.0479100 -0.0054020 0.0000000 1.0000000 0.5495480 0.0000000 + 0.0222000 0.0017040 0.0000000 0.0000000 0.2773850 1.0000000 +Li S + 0.6160000 1.0000000 +Li S + 0.0063600 1.0000000 +Li P + 9.7850000 1.0000000 +Li P + 2.5930000 1.0000000 +Li P + 0.6870000 1.0000000 +Li P + 6.2500000 0.0000000 0.0033880 0.0000000 0.0000000 + 1.3700000 0.0000000 0.0193160 0.0000000 0.0000000 + 0.3672000 0.0000000 0.0791040 0.0000000 0.0000000 + 0.1192000 1.0000000 0.2740950 0.0000000 0.0000000 + 0.0447400 0.0000000 0.5194880 1.0000000 0.0000000 + 0.0179500 0.0000000 0.2844230 0.0000000 1.0000000 +Li P + 0.0075600 1.0000000 +Li D + 10.6020000 1.0000000 +Li D + 3.0660000 1.0000000 +Li D + 0.3440000 1.0000000 0.0000000 0.0000000 + 0.1530000 0.0000000 1.0000000 0.0000000 + 0.0680000 0.0000000 0.0000000 1.0000000 +Li D + 0.0266000 1.0000000 +Li F + 6.6830000 1.0000000 +Li F + 0.2460000 1.0000000 0.0000000 + 0.1292000 0.0000000 1.0000000 +Li F + 0.0552000 1.0000000 +Li G + 0.2380000 1.0000000 +Li G + 0.1050000 1.0000000 +#BASIS SET: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] +Be S + 21.7260000 1.0000000 +Be S + 7.8660000 1.0000000 +Be S + 14630.0000000 0.0000920 0.0000000 0.0000000 -0.0000170 0.0000000 + 2191.0000000 0.0007130 0.0000000 0.0000000 -0.0001300 0.0000000 + 498.2000000 0.0037350 0.0000000 0.0000000 -0.0006790 0.0000000 + 140.9000000 0.0154680 0.0000000 0.0000000 -0.0028570 0.0000000 + 45.8600000 0.0528740 0.0000000 0.0000000 -0.0098130 0.0000000 + 16.4700000 0.1456940 0.0000000 0.0000000 -0.0286090 0.0000000 + 6.3190000 0.3026810 0.0000000 0.0000000 -0.0637600 0.0000000 + 2.5350000 0.4049360 0.0000000 0.0000000 -0.1172310 0.0000000 + 1.0350000 0.2223870 0.0000000 0.0000000 -0.1212020 0.0000000 + 0.2528000 0.0129120 1.0000000 0.0000000 0.2532290 0.0000000 + 0.1052000 -0.0046480 0.0000000 1.0000000 0.5818370 0.0000000 + 0.0426100 0.0012280 0.0000000 0.0000000 0.2919540 1.0000000 +Be S + 2.8480000 1.0000000 +Be S + 0.0143900 1.0000000 +Be P + 30.8980000 1.0000000 +Be P + 10.3650000 1.0000000 +Be P + 3.4770000 1.0000000 +Be P + 14.0300000 0.0000000 0.0040990 0.0000000 0.0000000 + 3.1680000 0.0000000 0.0256260 0.0000000 0.0000000 + 0.9024000 0.0000000 0.1037680 0.0000000 0.0000000 + 0.3036000 1.0000000 0.3115470 0.0000000 0.0000000 + 0.1130000 0.0000000 0.4981280 1.0000000 0.0000000 + 0.0428600 0.0000000 0.2588760 0.0000000 1.0000000 +Be P + 0.0065000 1.0000000 +Be D + 30.3900000 1.0000000 +Be D + 6.0920000 1.0000000 +Be D + 1.0720000 1.0000000 0.0000000 0.0000000 + 0.4410000 0.0000000 1.0000000 0.0000000 + 0.1811000 0.0000000 0.0000000 1.0000000 +Be D + 0.0554000 1.0000000 +Be F + 12.4820000 1.0000000 +Be F + 0.4810000 1.0000000 0.0000000 + 0.2550000 0.0000000 1.0000000 +Be F + 0.0930000 1.0000000 +Be G + 0.4150000 1.0000000 +Be G + 0.1834000 1.0000000 +#BASIS SET: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] +B S + 36.3040000 1.0000000 +B S + 13.2880000 1.0000000 +B S + 23870.0000000 0.0000880 0.0000000 0.0000000 -0.0000180 0.0000000 + 3575.0000000 0.0006870 0.0000000 0.0000000 -0.0001390 0.0000000 + 812.8000000 0.0036000 0.0000000 0.0000000 -0.0007250 0.0000000 + 229.7000000 0.0149490 0.0000000 0.0000000 -0.0030630 0.0000000 + 74.6900000 0.0514350 0.0000000 0.0000000 -0.0105810 0.0000000 + 26.8100000 0.1433020 0.0000000 0.0000000 -0.0313650 0.0000000 + 10.3200000 0.3009350 0.0000000 0.0000000 -0.0710120 0.0000000 + 4.1780000 0.4035260 0.0000000 0.0000000 -0.1321030 0.0000000 + 1.7270000 0.2253400 0.0000000 0.0000000 -0.1230720 0.0000000 + 0.4704000 0.0154070 1.0000000 0.0000000 0.2618190 0.0000000 + 0.1896000 -0.0039550 0.0000000 1.0000000 0.5866620 0.0000000 + 0.0739400 0.0011240 0.0000000 0.0000000 0.2904940 1.0000000 +B S + 4.8640000 1.0000000 +B S + 0.0272100 1.0000000 +B P + 48.4180000 1.0000000 +B P + 16.3020000 1.0000000 +B P + 5.4890000 1.0000000 +B P + 22.2600000 0.0000000 0.0050950 0.0000000 0.0000000 + 5.0580000 0.0000000 0.0332060 0.0000000 0.0000000 + 1.4870000 0.0000000 0.1323140 0.0000000 0.0000000 + 0.5071000 1.0000000 0.3318180 0.0000000 0.0000000 + 0.1812000 0.0000000 0.4720630 1.0000000 0.0000000 + 0.0646300 0.0000000 0.2579790 0.0000000 1.0000000 +B P + 0.0187800 1.0000000 +B D + 24.4620000 1.0000000 +B D + 6.6400000 1.0000000 +B D + 1.1100000 1.0000000 0.0000000 0.0000000 + 0.4020000 0.0000000 1.0000000 0.0000000 + 0.1450000 0.0000000 0.0000000 1.0000000 +B D + 0.0466000 1.0000000 +B F + 18.7940000 1.0000000 +B F + 0.8820000 1.0000000 0.0000000 + 0.3110000 0.0000000 1.0000000 +B F + 0.1130000 1.0000000 +B G + 0.6730000 1.0000000 +B G + 0.2730000 1.0000000 +#BASIS SET: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] +C S + 53.0730000 1.0000000 +C S + 19.5700000 1.0000000 +C S + 33980.0000000 0.0000910 0.0000000 0.0000000 -0.0000190 0.0000000 + 5089.0000000 0.0007040 0.0000000 0.0000000 -0.0001510 0.0000000 + 1157.0000000 0.0036930 0.0000000 0.0000000 -0.0007850 0.0000000 + 326.6000000 0.0153600 0.0000000 0.0000000 -0.0033240 0.0000000 + 106.1000000 0.0529290 0.0000000 0.0000000 -0.0115120 0.0000000 + 38.1100000 0.1470430 0.0000000 0.0000000 -0.0341600 0.0000000 + 14.7500000 0.3056310 0.0000000 0.0000000 -0.0771730 0.0000000 + 6.0350000 0.3993450 0.0000000 0.0000000 -0.1414930 0.0000000 + 2.5300000 0.2170510 0.0000000 0.0000000 -0.1180190 0.0000000 + 0.7355000 0.0158940 1.0000000 0.0000000 0.2738060 0.0000000 + 0.2905000 -0.0030840 0.0000000 1.0000000 0.5865100 0.0000000 + 0.1111000 0.0009780 0.0000000 0.0000000 0.2854300 1.0000000 +C S + 7.2160000 1.0000000 +C S + 0.0414500 1.0000000 +C P + 71.4940000 1.0000000 +C P + 24.1860000 1.0000000 +C P + 8.1820000 1.0000000 +C P + 34.5100000 0.0000000 0.0053780 0.0000000 0.0000000 + 7.9150000 0.0000000 0.0361320 0.0000000 0.0000000 + 2.3680000 0.0000000 0.1424930 0.0000000 0.0000000 + 0.8132000 1.0000000 0.3421500 0.0000000 0.0000000 + 0.2890000 0.0000000 0.4638640 1.0000000 0.0000000 + 0.1007000 0.0000000 0.2500280 0.0000000 1.0000000 +C P + 0.0321800 1.0000000 +C D + 33.2130000 1.0000000 +C D + 8.6560000 1.0000000 +C D + 1.8480000 1.0000000 0.0000000 0.0000000 + 0.6490000 0.0000000 1.0000000 0.0000000 + 0.2280000 0.0000000 0.0000000 1.0000000 +C D + 0.0766000 1.0000000 +C F + 24.6940000 1.0000000 +C F + 1.4190000 1.0000000 0.0000000 + 0.4850000 0.0000000 1.0000000 +C F + 0.1870000 1.0000000 +C G + 1.0110000 1.0000000 +C G + 0.4240000 1.0000000 +#BASIS SET: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] +N S + 71.8940000 1.0000000 +N S + 26.6270000 1.0000000 +N S + 45840.0000000 0.0000920 0.0000000 0.0000000 -0.0000200 0.0000000 + 6868.0000000 0.0007170 0.0000000 0.0000000 -0.0001590 0.0000000 + 1563.0000000 0.0037490 0.0000000 0.0000000 -0.0008240 0.0000000 + 442.4000000 0.0155320 0.0000000 0.0000000 -0.0034780 0.0000000 + 144.3000000 0.0531460 0.0000000 0.0000000 -0.0119660 0.0000000 + 52.1800000 0.1467870 0.0000000 0.0000000 -0.0353880 0.0000000 + 20.3400000 0.3046630 0.0000000 0.0000000 -0.0800770 0.0000000 + 8.3810000 0.3976840 0.0000000 0.0000000 -0.1467220 0.0000000 + 3.5290000 0.2176410 0.0000000 0.0000000 -0.1163600 0.0000000 + 1.0540000 0.0169630 1.0000000 0.0000000 0.2799190 0.0000000 + 0.4118000 -0.0027450 0.0000000 1.0000000 0.5854810 0.0000000 + 0.1552000 0.0009530 0.0000000 0.0000000 0.2840280 1.0000000 +N S + 9.8620000 1.0000000 +N S + 0.0546400 1.0000000 +N P + 98.2450000 1.0000000 +N P + 33.3490000 1.0000000 +N P + 11.3200000 1.0000000 +N P + 49.3300000 0.0000000 0.0055330 0.0000000 0.0000000 + 11.3700000 0.0000000 0.0379620 0.0000000 0.0000000 + 3.4350000 0.0000000 0.1490280 0.0000000 0.0000000 + 1.1820000 1.0000000 0.3489220 0.0000000 0.0000000 + 0.4173000 0.0000000 0.4589720 1.0000000 0.0000000 + 0.1428000 0.0000000 0.2449230 0.0000000 1.0000000 +N P + 0.0440200 1.0000000 +N D + 45.2180000 1.0000000 +N D + 11.8280000 1.0000000 +N D + 2.8370000 1.0000000 0.0000000 0.0000000 + 0.9680000 0.0000000 1.0000000 0.0000000 + 0.3350000 0.0000000 0.0000000 1.0000000 +N D + 0.1110000 1.0000000 +N F + 28.3640000 1.0000000 +N F + 2.0270000 1.0000000 0.0000000 + 0.6850000 0.0000000 1.0000000 +N F + 0.2450000 1.0000000 +N G + 1.4270000 1.0000000 +N G + 0.5590000 1.0000000 +#BASIS SET: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] +O S + 93.8810000 1.0000000 +O S + 34.9000000 1.0000000 +O S + 61420.0000000 0.0000900 0.0000000 0.0000000 -0.0000200 0.0000000 + 9199.0000000 0.0006980 0.0000000 0.0000000 -0.0001590 0.0000000 + 2091.0000000 0.0036640 0.0000000 0.0000000 -0.0008290 0.0000000 + 590.9000000 0.0152180 0.0000000 0.0000000 -0.0035080 0.0000000 + 192.3000000 0.0524230 0.0000000 0.0000000 -0.0121560 0.0000000 + 69.3200000 0.1459210 0.0000000 0.0000000 -0.0362610 0.0000000 + 26.9700000 0.3052580 0.0000000 0.0000000 -0.0829920 0.0000000 + 11.1000000 0.3985080 0.0000000 0.0000000 -0.1520900 0.0000000 + 4.6820000 0.2169800 0.0000000 0.0000000 -0.1153310 0.0000000 + 1.4280000 0.0175940 1.0000000 0.0000000 0.2889790 0.0000000 + 0.5547000 -0.0025020 0.0000000 1.0000000 0.5861280 0.0000000 + 0.2067000 0.0009540 0.0000000 0.0000000 0.2776240 1.0000000 +O S + 12.9740000 1.0000000 +O S + 0.0695900 1.0000000 +O P + 126.1400000 1.0000000 +O P + 42.7300000 1.0000000 +O P + 14.4750000 1.0000000 +O P + 63.4200000 0.0000000 0.0060440 0.0000000 0.0000000 + 14.6600000 0.0000000 0.0417990 0.0000000 0.0000000 + 4.4590000 0.0000000 0.1611430 0.0000000 0.0000000 + 1.5310000 1.0000000 0.3567310 0.0000000 0.0000000 + 0.5302000 0.0000000 0.4483090 1.0000000 0.0000000 + 0.1750000 0.0000000 0.2449400 0.0000000 1.0000000 +O P + 0.0534800 1.0000000 +O D + 57.5440000 1.0000000 +O D + 14.9270000 1.0000000 +O D + 3.7750000 1.0000000 0.0000000 0.0000000 + 1.3000000 0.0000000 1.0000000 0.0000000 + 0.4440000 0.0000000 0.0000000 1.0000000 +O D + 0.1540000 1.0000000 +O F + 26.4830000 1.0000000 +O F + 2.6660000 1.0000000 0.0000000 + 0.8590000 0.0000000 1.0000000 +O F + 0.3240000 1.0000000 +O G + 1.8460000 1.0000000 +O G + 0.7140000 1.0000000 +#BASIS SET: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] +F S + 117.4720000 1.0000000 +F S + 43.7840000 1.0000000 +F S + 74530.0000000 0.0000950 0.0000000 0.0000000 -0.0000220 0.0000000 + 11170.0000000 0.0007380 0.0000000 0.0000000 -0.0001720 0.0000000 + 2543.0000000 0.0038580 0.0000000 0.0000000 -0.0008910 0.0000000 + 721.0000000 0.0159260 0.0000000 0.0000000 -0.0037480 0.0000000 + 235.9000000 0.0542890 0.0000000 0.0000000 -0.0128620 0.0000000 + 85.6000000 0.1495130 0.0000000 0.0000000 -0.0380610 0.0000000 + 33.5500000 0.3082520 0.0000000 0.0000000 -0.0862390 0.0000000 + 13.9300000 0.3948530 0.0000000 0.0000000 -0.1558650 0.0000000 + 5.9150000 0.2110310 0.0000000 0.0000000 -0.1109140 0.0000000 + 1.8430000 0.0171510 1.0000000 0.0000000 0.2987610 0.0000000 + 0.7124000 -0.0020150 0.0000000 1.0000000 0.5850130 0.0000000 + 0.2637000 0.0008690 0.0000000 0.0000000 0.2711590 1.0000000 +F S + 16.3190000 1.0000000 +F S + 0.0859400 1.0000000 +F P + 158.0010000 1.0000000 +F P + 53.5050000 1.0000000 +F P + 18.1190000 1.0000000 +F P + 80.3900000 0.0000000 0.0063470 0.0000000 0.0000000 + 18.6300000 0.0000000 0.0442040 0.0000000 0.0000000 + 5.6940000 0.0000000 0.1685140 0.0000000 0.0000000 + 1.9530000 1.0000000 0.3615630 0.0000000 0.0000000 + 0.6702000 0.0000000 0.4421780 1.0000000 0.0000000 + 0.2166000 0.0000000 0.2434350 0.0000000 1.0000000 +F P + 0.0656800 1.0000000 +F D + 72.7980000 1.0000000 +F D + 18.9430000 1.0000000 +F D + 5.0140000 1.0000000 0.0000000 0.0000000 + 1.7250000 0.0000000 1.0000000 0.0000000 + 0.5860000 0.0000000 0.0000000 1.0000000 +F D + 0.2070000 1.0000000 +F F + 25.1610000 1.0000000 +F F + 3.5620000 1.0000000 0.0000000 + 1.1480000 0.0000000 1.0000000 +F F + 0.4600000 1.0000000 +F G + 2.3760000 1.0000000 +F G + 0.9240000 1.0000000 +#BASIS SET: (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g] +Ne S + 144.7250000 1.0000000 +Ne S + 54.0420000 1.0000000 +Ne S + 99920.0000000 0.0000860 0.0000000 0.0000000 -0.0000200 0.0000000 + 14960.0000000 0.0006690 0.0000000 0.0000000 -0.0001580 0.0000000 + 3399.0000000 0.0035180 0.0000000 0.0000000 -0.0008240 0.0000000 + 958.9000000 0.0146670 0.0000000 0.0000000 -0.0035000 0.0000000 + 311.2000000 0.0509620 0.0000000 0.0000000 -0.0122330 0.0000000 + 111.7000000 0.1437440 0.0000000 0.0000000 -0.0370170 0.0000000 + 43.3200000 0.3045620 0.0000000 0.0000000 -0.0861130 0.0000000 + 17.8000000 0.4001050 0.0000000 0.0000000 -0.1583810 0.0000000 + 7.5030000 0.2186440 0.0000000 0.0000000 -0.1142880 0.0000000 + 2.3370000 0.0186640 1.0000000 0.0000000 0.2981910 0.0000000 + 0.9001000 -0.0021670 0.0000000 1.0000000 0.5857840 0.0000000 + 0.3301000 0.0009510 0.0000000 0.0000000 0.2724670 1.0000000 +Ne S + 20.1800000 1.0000000 +Ne S + 0.1054000 1.0000000 +Ne P + 193.7800000 1.0000000 +Ne P + 65.6220000 1.0000000 +Ne P + 22.2220000 1.0000000 +Ne P + 99.6800000 0.0000000 0.0065660 0.0000000 0.0000000 + 23.1500000 0.0000000 0.0459790 0.0000000 0.0000000 + 7.1080000 0.0000000 0.1734190 0.0000000 0.0000000 + 2.4410000 1.0000000 0.3645710 0.0000000 0.0000000 + 0.8339000 0.0000000 0.4381850 1.0000000 0.0000000 + 0.2662000 0.0000000 0.2416800 0.0000000 1.0000000 +Ne P + 0.0817800 1.0000000 +Ne D + 90.1070000 1.0000000 +Ne D + 23.6130000 1.0000000 +Ne D + 6.4710000 1.0000000 0.0000000 0.0000000 + 2.2130000 0.0000000 1.0000000 0.0000000 + 0.7470000 0.0000000 0.0000000 1.0000000 +Ne D + 0.2730000 1.0000000 +Ne F + 28.8300000 1.0000000 +Ne F + 4.6570000 1.0000000 0.0000000 + 1.5240000 0.0000000 1.0000000 +Ne F + 0.6890000 1.0000000 +Ne G + 2.9830000 1.0000000 +Ne G + 1.2240000 1.0000000 +#BASIS SET: (23s,16p,7d,5f,3g) -> [10s,9p,7d,5f,3g] +Na S +1224000.0000000 0.478894E-05 -0.116958E-05 0.0000000 0.175871E-06 0.0000000 0.0000000 + 183200.0000000 0.372395E-04 -0.909110E-05 0.0000000 0.136594E-05 0.0000000 0.0000000 + 41700.0000000 0.195831E-03 -0.478499E-04 0.0000000 0.719795E-05 0.0000000 0.0000000 + 11810.0000000 0.826698E-03 -0.201962E-03 0.0000000 0.303349E-04 0.0000000 0.0000000 + 3853.0000000 0.300251E-02 -0.735837E-03 0.0000000 0.110752E-03 0.0000000 0.0000000 + 1391.0000000 0.970310E-02 -0.238746E-02 0.0000000 0.358596E-03 0.0000000 0.0000000 + 542.5000000 0.282337E-01 -0.704969E-02 0.0000000 0.106272E-02 0.0000000 0.0000000 + 224.9000000 0.732058E-01 -0.187856E-01 0.0000000 0.282687E-02 0.0000000 0.0000000 + 97.9300000 0.162897E+00 -0.446153E-01 0.0000000 0.676742E-02 0.0000000 0.0000000 + 44.3100000 0.288708E+00 -0.897741E-01 0.0000000 0.136480E-01 0.0000000 0.0000000 + 20.6500000 0.346829E+00 -0.142940E+00 0.0000000 0.222814E-01 0.0000000 0.0000000 + 9.7290000 0.206865E+00 -0.124315E+00 0.0000000 0.196011E-01 0.0000000 0.0000000 + 4.2280000 0.328009E-01 0.999648E-01 0.0000000 -0.167708E-01 0.0000000 0.0000000 + 1.9690000 -0.647736E-03 0.417080E+00 0.0000000 -0.773734E-01 0.0000000 0.0000000 + 0.8890000 0.145878E-02 0.475123E+00 0.0000000 -0.113501E+00 0.0000000 0.0000000 + 0.3964000 -0.178346E-03 0.163268E+00 0.0000000 -0.139130E+00 0.0000000 0.0000000 + 0.0699300 0.914789E-04 0.309543E-02 1.0000000 0.440083E+00 0.0000000 0.0000000 + 0.0328900 -0.825182E-04 -0.155263E-02 0.0000000 0.538952E+00 1.0000000 0.0000000 + 0.0161200 0.292252E-04 0.557763E-03 0.0000000 0.133889E+00 0.0000000 1.0000000 +Na S + 24.2820000 1.0000000 +Na S + 4.8740000 1.0000000 +Na S + 0.9780000 1.0000000 +Na S + 0.0050300 1.0000000 +Na P + 4.4660000 1.0000000 +Na P + 1.6890000 1.0000000 +Na P + 413.4000000 0.908196E-03 0.0000000 0.0000000 -0.901741E-04 0.0000000 + 97.9800000 0.741773E-02 0.0000000 0.0000000 -0.739342E-03 0.0000000 + 31.3700000 0.357464E-01 0.0000000 0.0000000 -0.357309E-02 0.0000000 + 11.6200000 0.118520E+00 0.0000000 0.0000000 -0.120142E-01 0.0000000 + 4.6710000 0.261403E+00 0.0000000 0.0000000 -0.267178E-01 0.0000000 + 1.9180000 0.378395E+00 0.0000000 0.0000000 -0.392753E-01 0.0000000 + 0.7775000 0.334632E+00 0.0000000 0.0000000 -0.376083E-01 0.0000000 + 0.3013000 0.126844E+00 0.0000000 0.0000000 -0.433228E-01 0.0000000 + 0.2275000 -0.147117E-01 0.0000000 0.0000000 0.518003E-01 0.0000000 + 0.0752700 0.568650E-02 1.0000000 0.0000000 0.260194E+00 0.0000000 + 0.0312600 -0.170974E-02 0.0000000 1.0000000 0.549681E+00 0.0000000 + 0.0134200 0.547142E-03 0.0000000 0.0000000 0.281872E+00 1.0000000 +Na P + 0.6380000 1.0000000 +Na P + 0.0077200 1.0000000 +Na D + 8.6060000 1.0000000 +Na D + 3.1370000 1.0000000 +Na D + 1.1440000 1.0000000 +Na D + 0.1538000 1.0000000 0.0000000 0.0000000 + 0.0865000 0.0000000 1.0000000 0.0000000 + 0.0487000 0.0000000 0.0000000 1.0000000 +Na D + 0.0210000 1.0000000 +Na F + 6.2580000 1.0000000 +Na F + 2.1730000 1.0000000 +Na F + 0.1912000 1.0000000 0.0000000 + 0.1036000 0.0000000 1.0000000 +Na F + 0.0453000 1.0000000 +Na G + 4.0970000 1.0000000 +Na G + 0.1722000 1.0000000 +Na G + 0.0866000 1.0000000 +#BASIS SET: (20s,16p,7d,5f,3g) -> [10s,9p,7d,5f,3g] +Mg S + 327600.0000000 0.309608E-04 -0.783173E-05 0.0000000 0.0000000 0.150908E-05 0.0000000 + 49050.0000000 0.240954E-03 -0.607935E-04 0.0000000 0.0000000 0.117134E-04 0.0000000 + 11150.0000000 0.126660E-02 -0.321197E-03 0.0000000 0.0000000 0.618980E-04 0.0000000 + 3152.0000000 0.533359E-02 -0.134955E-02 0.0000000 0.0000000 0.260088E-03 0.0000000 + 1025.0000000 0.190770E-01 -0.490570E-02 0.0000000 0.0000000 0.946218E-03 0.0000000 + 368.8000000 0.588058E-01 -0.153561E-01 0.0000000 0.0000000 0.296595E-02 0.0000000 + 143.2000000 0.151454E+00 -0.423409E-01 0.0000000 0.0000000 0.821245E-02 0.0000000 + 58.9600000 0.300716E+00 -0.940603E-01 0.0000000 0.0000000 0.183977E-01 0.0000000 + 25.4000000 0.381149E+00 -0.163425E+00 0.0000000 0.0000000 0.326657E-01 0.0000000 + 11.1500000 0.213584E+00 -0.124754E+00 0.0000000 0.0000000 0.257315E-01 0.0000000 + 4.0040000 0.231210E-01 0.235623E+00 0.0000000 0.0000000 -0.535351E-01 0.0000000 + 1.7010000 -0.230757E-02 0.577563E+00 0.0000000 0.0000000 -0.156895E+00 0.0000000 + 0.7060000 0.128900E-02 0.335232E+00 0.0000000 0.0000000 -0.206659E+00 0.0000000 + 0.1410000 -0.426387E-03 0.156338E-01 1.0000000 0.0000000 0.324298E+00 0.0000000 + 0.0680800 0.354320E-03 -0.837799E-02 0.0000000 1.0000000 0.552611E+00 0.0000000 + 0.0306300 -0.112588E-03 0.223056E-02 0.0000000 0.0000000 0.260352E+00 1.0000000 +Mg S + 23.2430000 1.0000000 +Mg S + 9.5610000 1.0000000 +Mg S + 3.9330000 1.0000000 +Mg S + 0.0123900 1.0000000 +Mg P + 39.5360000 1.0000000 +Mg P + 12.7780000 1.0000000 +Mg P + 4.1300000 1.0000000 +Mg P + 539.6000000 0.833969E-03 0.0000000 -0.132076E-03 0.0000000 0.0000000 + 127.9000000 0.689215E-02 0.0000000 -0.109538E-02 0.0000000 0.0000000 + 41.0200000 0.337874E-01 0.0000000 -0.539495E-02 0.0000000 0.0000000 + 15.2500000 0.114401E+00 0.0000000 -0.185572E-01 0.0000000 0.0000000 + 6.1660000 0.259514E+00 0.0000000 -0.427375E-01 0.0000000 0.0000000 + 2.5610000 0.385095E+00 0.0000000 -0.647684E-01 0.0000000 0.0000000 + 1.0600000 0.335373E+00 0.0000000 -0.627818E-01 0.0000000 0.0000000 + 0.4176000 0.110641E+00 0.0000000 -0.244912E-01 0.0000000 0.0000000 + 0.2690000 -0.121315E-01 0.0000000 0.104761E+00 0.0000000 0.0000000 + 0.1223000 0.700562E-02 1.0000000 0.358909E+00 0.0000000 0.0000000 + 0.0547600 -0.151335E-02 0.0000000 0.492501E+00 1.0000000 0.0000000 + 0.0238800 0.448925E-03 0.0000000 0.185280E+00 0.0000000 1.0000000 +Mg P + 0.0070600 1.0000000 +Mg D + 12.5330000 1.0000000 +Mg D + 4.6770000 1.0000000 +Mg D + 1.7450000 1.0000000 +Mg D + 0.3570000 1.0000000 0.0000000 0.0000000 + 0.1944000 0.0000000 1.0000000 0.0000000 + 0.1060000 0.0000000 0.0000000 1.0000000 +Mg D + 0.0382000 1.0000000 +Mg F + 7.8760000 1.0000000 +Mg F + 2.8050000 1.0000000 +Mg F + 0.3590000 1.0000000 0.0000000 + 0.1810000 0.0000000 1.0000000 +Mg F + 0.0700000 1.0000000 +Mg G + 5.3940000 1.0000000 +Mg G + 0.3070000 1.0000000 +Mg G + 0.1480000 1.0000000 +#BASIS SET: (20s,15p,7d,5f,3g) -> [10s,9p,7d,5f,3g] +Al S + 419600.0000000 0.278219E-04 -0.723754E-05 0.0000000 0.0000000 0.167150E-05 0.0000000 + 62830.0000000 0.216330E-03 -0.561733E-04 0.0000000 0.0000000 0.129641E-04 0.0000000 + 14290.0000000 0.113754E-02 -0.296528E-03 0.0000000 0.0000000 0.685101E-04 0.0000000 + 4038.0000000 0.479635E-02 -0.124913E-02 0.0000000 0.0000000 0.288274E-03 0.0000000 + 1312.0000000 0.172389E-01 -0.455101E-02 0.0000000 0.0000000 0.105276E-02 0.0000000 + 470.5000000 0.538066E-01 -0.144393E-01 0.0000000 0.0000000 0.333878E-02 0.0000000 + 181.8000000 0.141326E+00 -0.403464E-01 0.0000000 0.0000000 0.939217E-02 0.0000000 + 74.4600000 0.289268E+00 -0.922618E-01 0.0000000 0.0000000 0.216047E-01 0.0000000 + 31.9000000 0.384825E+00 -0.164510E+00 0.0000000 0.0000000 0.395873E-01 0.0000000 + 13.9600000 0.232852E+00 -0.141296E+00 0.0000000 0.0000000 0.349180E-01 0.0000000 + 5.1800000 0.293330E-01 0.195365E+00 0.0000000 0.0000000 -0.528415E-01 0.0000000 + 2.2650000 -0.300574E-02 0.572475E+00 0.0000000 0.0000000 -0.191878E+00 0.0000000 + 0.9664000 0.166673E-02 0.374041E+00 0.0000000 0.0000000 -0.254115E+00 0.0000000 + 0.2447000 -0.606017E-03 0.234119E-01 1.0000000 0.0000000 0.275070E+00 0.0000000 + 0.1184000 0.431355E-03 -0.905197E-02 0.0000000 1.0000000 0.604743E+00 0.0000000 + 0.0502100 -0.122919E-03 0.211174E-02 0.0000000 0.0000000 0.287629E+00 1.0000000 +Al S + 9.7290000 1.0000000 +Al S + 4.8700000 1.0000000 +Al S + 2.4370000 1.0000000 +Al S + 0.0183000 1.0000000 +Al P + 10.0000000 1.0000000 +Al P + 4.5140000 1.0000000 +Al P + 891.3000000 0.491755E-03 0.0000000 0.0000000 -0.888695E-04 0.0000000 + 211.3000000 0.415843E-02 0.0000000 0.0000000 -0.745823E-03 0.0000000 + 68.2800000 0.212538E-01 0.0000000 0.0000000 -0.387025E-02 0.0000000 + 25.7000000 0.764058E-01 0.0000000 0.0000000 -0.139350E-01 0.0000000 + 10.6300000 0.194277E+00 0.0000000 0.0000000 -0.366860E-01 0.0000000 + 4.6020000 0.334428E+00 0.0000000 0.0000000 -0.627797E-01 0.0000000 + 2.0150000 0.375026E+00 0.0000000 0.0000000 -0.789602E-01 0.0000000 + 0.8706000 0.204041E+00 0.0000000 0.0000000 -0.288589E-01 0.0000000 + 0.2972000 0.213738E-01 1.0000000 0.0000000 0.238256E+00 0.0000000 + 0.1100000 -0.202144E-02 0.0000000 1.0000000 0.551363E+00 0.0000000 + 0.0398900 0.817251E-03 0.0000000 0.0000000 0.354385E+00 1.0000000 +Al P + 2.0380000 1.0000000 +Al P + 0.0121000 1.0000000 +Al D + 14.8350000 1.0000000 +Al D + 5.6370000 1.0000000 +Al D + 2.1420000 1.0000000 +Al D + 0.4940000 1.0000000 0.0000000 0.0000000 + 0.1990000 0.0000000 1.0000000 0.0000000 + 0.0804000 0.0000000 0.0000000 1.0000000 +Al D + 0.0282000 1.0000000 +Al F + 9.8530000 1.0000000 +Al F + 3.5250000 1.0000000 +Al F + 0.4010000 1.0000000 0.0000000 + 0.1540000 0.0000000 1.0000000 +Al F + 0.0582000 1.0000000 +Al G + 6.8940000 1.0000000 +Al G + 0.3570000 1.0000000 +Al G + 0.1530000 1.0000000 +#BASIS SET: (20s,15p,7d,5f,3g) -> [10s,9p,7d,5f,3g] +Si S + 513000.0000000 0.260920E-04 -0.694880E-05 0.0000000 0.0000000 0.178068E-05 0.0000000 + 76820.0000000 0.202905E-03 -0.539641E-04 0.0000000 0.0000000 0.138148E-04 0.0000000 + 17470.0000000 0.106715E-02 -0.284716E-03 0.0000000 0.0000000 0.730005E-04 0.0000000 + 4935.0000000 0.450597E-02 -0.120203E-02 0.0000000 0.0000000 0.307666E-03 0.0000000 + 1602.0000000 0.162359E-01 -0.438397E-02 0.0000000 0.0000000 0.112563E-02 0.0000000 + 574.1000000 0.508913E-01 -0.139776E-01 0.0000000 0.0000000 0.358435E-02 0.0000000 + 221.5000000 0.135155E+00 -0.393516E-01 0.0000000 0.0000000 0.101728E-01 0.0000000 + 90.5400000 0.281292E+00 -0.914283E-01 0.0000000 0.0000000 0.237520E-01 0.0000000 + 38.7400000 0.385336E+00 -0.165609E+00 0.0000000 0.0000000 0.443483E-01 0.0000000 + 16.9500000 0.245651E+00 -0.152505E+00 0.0000000 0.0000000 0.419041E-01 0.0000000 + 6.4520000 0.343145E-01 0.168524E+00 0.0000000 0.0000000 -0.502504E-01 0.0000000 + 2.8740000 -0.334884E-02 0.569284E+00 0.0000000 0.0000000 -0.216578E+00 0.0000000 + 1.2500000 0.187625E-02 0.398056E+00 0.0000000 0.0000000 -0.286448E+00 0.0000000 + 0.3599000 -0.693327E-03 0.291509E-01 1.0000000 0.0000000 0.263256E+00 0.0000000 + 0.1699000 0.438308E-03 -0.848976E-02 0.0000000 1.0000000 0.634900E+00 0.0000000 + 0.0706600 -0.122616E-03 0.199603E-02 0.0000000 0.0000000 0.290832E+00 1.0000000 +Si S + 12.1640000 1.0000000 +Si S + 6.1870000 1.0000000 +Si S + 3.1470000 1.0000000 +Si S + 0.0275000 1.0000000 +Si P + 12.6460000 1.0000000 +Si P + 5.7470000 1.0000000 +Si P + 1122.0000000 0.448143E-03 0.0000000 0.0000000 -0.964883E-04 0.0000000 + 266.0000000 0.381639E-02 0.0000000 0.0000000 -0.811971E-03 0.0000000 + 85.9200000 0.198105E-01 0.0000000 0.0000000 -0.430087E-02 0.0000000 + 32.3300000 0.727017E-01 0.0000000 0.0000000 -0.157502E-01 0.0000000 + 13.3700000 0.189839E+00 0.0000000 0.0000000 -0.429541E-01 0.0000000 + 5.8000000 0.335672E+00 0.0000000 0.0000000 -0.752574E-01 0.0000000 + 2.5590000 0.379365E+00 0.0000000 0.0000000 -0.971446E-01 0.0000000 + 1.1240000 0.201193E+00 0.0000000 0.0000000 -0.227507E-01 0.0000000 + 0.3988000 0.208515E-01 1.0000000 0.0000000 0.291988E+00 0.0000000 + 0.1533000 -0.170258E-02 0.0000000 1.0000000 0.550670E+00 0.0000000 + 0.0572800 0.750048E-03 0.0000000 0.0000000 0.297618E+00 1.0000000 +Si P + 2.6120000 1.0000000 +Si P + 0.0200000 1.0000000 +Si D + 19.0150000 1.0000000 +Si D + 7.4010000 1.0000000 +Si D + 2.8810000 1.0000000 +Si D + 0.7600000 1.0000000 0.0000000 0.0000000 + 0.3020000 0.0000000 1.0000000 0.0000000 + 0.1200000 0.0000000 0.0000000 1.0000000 +Si D + 0.0435000 1.0000000 +Si F + 11.9250000 1.0000000 +Si F + 4.3040000 1.0000000 +Si F + 0.5410000 1.0000000 0.0000000 + 0.2120000 0.0000000 1.0000000 +Si F + 0.0846000 1.0000000 +Si G + 8.5770000 1.0000000 +Si G + 0.4610000 1.0000000 +Si G + 0.2120000 1.0000000 +#BASIS SET: (20s,15p,7d,5f,3g) -> [10s,9p,7d,5f,3g] +P S + 615200.0000000 0.247450E-04 -0.672205E-05 0.0000000 0.0000000 0.184740E-05 0.0000000 + 92120.0000000 0.192465E-03 -0.522311E-04 0.0000000 0.0000000 0.143380E-04 0.0000000 + 20950.0000000 0.101202E-02 -0.275361E-03 0.0000000 0.0000000 0.757228E-04 0.0000000 + 5920.0000000 0.427261E-02 -0.116307E-02 0.0000000 0.0000000 0.319205E-03 0.0000000 + 1922.0000000 0.154161E-01 -0.424281E-02 0.0000000 0.0000000 0.116851E-02 0.0000000 + 688.0000000 0.485976E-01 -0.136114E-01 0.0000000 0.0000000 0.374267E-02 0.0000000 + 265.0000000 0.130060E+00 -0.385114E-01 0.0000000 0.0000000 0.106817E-01 0.0000000 + 108.2000000 0.274514E+00 -0.906643E-01 0.0000000 0.0000000 0.252657E-01 0.0000000 + 46.2200000 0.385402E+00 -0.166584E+00 0.0000000 0.0000000 0.479283E-01 0.0000000 + 20.2300000 0.255934E+00 -0.161447E+00 0.0000000 0.0000000 0.477096E-01 0.0000000 + 7.8590000 0.391237E-01 0.146781E+00 0.0000000 0.0000000 -0.466525E-01 0.0000000 + 3.5470000 -0.368010E-02 0.566682E+00 0.0000000 0.0000000 -0.234968E+00 0.0000000 + 1.5640000 0.208211E-02 0.416433E+00 0.0000000 0.0000000 -0.311337E+00 0.0000000 + 0.4888000 -0.788479E-03 0.343844E-01 1.0000000 0.0000000 0.257109E+00 0.0000000 + 0.2266000 0.454054E-03 -0.780638E-02 0.0000000 1.0000000 0.653655E+00 0.0000000 + 0.0933100 -0.126640E-03 0.192259E-02 0.0000000 0.0000000 0.294212E+00 1.0000000 +P S + 14.8310000 1.0000000 +P S + 7.6400000 1.0000000 +P S + 3.9350000 1.0000000 +P S + 0.0354000 1.0000000 +P P + 15.5230000 1.0000000 +P P + 7.0730000 1.0000000 +P P + 1367.0000000 0.421015E-03 0.0000000 0.0000000 -0.100827E-03 0.0000000 + 324.0000000 0.360985E-02 0.0000000 0.0000000 -0.854499E-03 0.0000000 + 104.6000000 0.189217E-01 0.0000000 0.0000000 -0.457116E-02 0.0000000 + 39.3700000 0.705560E-01 0.0000000 0.0000000 -0.170327E-01 0.0000000 + 16.2600000 0.188157E+00 0.0000000 0.0000000 -0.475204E-01 0.0000000 + 7.0560000 0.338709E+00 0.0000000 0.0000000 -0.852786E-01 0.0000000 + 3.1300000 0.381943E+00 0.0000000 0.0000000 -0.109676E+00 0.0000000 + 1.3940000 0.195261E+00 0.0000000 0.0000000 -0.161181E-01 0.0000000 + 0.5179000 0.199416E-01 1.0000000 0.0000000 0.322893E+00 0.0000000 + 0.2032000 -0.135121E-02 0.0000000 1.0000000 0.545738E+00 0.0000000 + 0.0769800 0.517144E-03 0.0000000 0.0000000 0.268538E+00 1.0000000 +P P + 3.2230000 1.0000000 +P P + 0.0272000 1.0000000 +P D + 23.4170000 1.0000000 +P D + 9.2500000 1.0000000 +P D + 3.6540000 1.0000000 +P D + 1.0360000 1.0000000 0.0000000 0.0000000 + 0.4130000 0.0000000 1.0000000 0.0000000 + 0.1650000 0.0000000 0.0000000 1.0000000 +P D + 0.0594000 1.0000000 +P F + 14.2070000 1.0000000 +P F + 5.1610000 1.0000000 +P F + 0.7030000 1.0000000 0.0000000 + 0.2800000 0.0000000 1.0000000 +P F + 0.1090000 1.0000000 +P G + 10.4480000 1.0000000 +P G + 0.5970000 1.0000000 +P G + 0.2500000 1.0000000 +#BASIS SET: (20s,15p,7d,5f,3g) -> [10s,9p,7d,5f,3g] +S S + 727800.0000000 0.236025E-04 -0.652179E-05 0.0000000 0.0000000 0.189406E-05 0.0000000 + 109000.0000000 0.183482E-03 -0.506631E-04 0.0000000 0.0000000 0.146948E-04 0.0000000 + 24800.0000000 0.964278E-03 -0.266833E-03 0.0000000 0.0000000 0.775460E-04 0.0000000 + 7014.0000000 0.406537E-02 -0.112601E-02 0.0000000 0.0000000 0.326509E-03 0.0000000 + 2278.0000000 0.146973E-01 -0.411186E-02 0.0000000 0.0000000 0.119686E-02 0.0000000 + 814.7000000 0.465081E-01 -0.132454E-01 0.0000000 0.0000000 0.384799E-02 0.0000000 + 313.4000000 0.125508E+00 -0.377004E-01 0.0000000 0.0000000 0.110539E-01 0.0000000 + 127.7000000 0.268433E+00 -0.898554E-01 0.0000000 0.0000000 0.264645E-01 0.0000000 + 54.4800000 0.384809E+00 -0.167098E+00 0.0000000 0.0000000 0.508771E-01 0.0000000 + 23.8500000 0.265372E+00 -0.169354E+00 0.0000000 0.0000000 0.530030E-01 0.0000000 + 9.4280000 0.437326E-01 0.127824E+00 0.0000000 0.0000000 -0.425518E-01 0.0000000 + 4.2900000 -0.378807E-02 0.564862E+00 0.0000000 0.0000000 -0.250853E+00 0.0000000 + 1.9090000 0.218083E-02 0.431767E+00 0.0000000 0.0000000 -0.333152E+00 0.0000000 + 0.6270000 -0.836944E-03 0.389398E-01 1.0000000 0.0000000 0.263796E+00 0.0000000 + 0.2873000 0.448088E-03 -0.730260E-02 0.0000000 1.0000000 0.666849E+00 0.0000000 + 0.1172000 -0.125293E-03 0.192327E-02 0.0000000 0.0000000 0.288451E+00 1.0000000 +S S + 17.5990000 1.0000000 +S S + 9.1860000 1.0000000 +S S + 4.7950000 1.0000000 +S S + 0.0428000 1.0000000 +S P + 18.1270000 1.0000000 +S P + 8.2190000 1.0000000 +S P + 1546.0000000 0.441183E-03 0.0000000 -0.113110E-03 0.0000000 0.0000000 + 366.4000000 0.377571E-02 0.0000000 -0.958581E-03 0.0000000 0.0000000 + 118.4000000 0.198360E-01 0.0000000 -0.513471E-02 0.0000000 0.0000000 + 44.5300000 0.742063E-01 0.0000000 -0.192641E-01 0.0000000 0.0000000 + 18.3800000 0.197327E+00 0.0000000 -0.535980E-01 0.0000000 0.0000000 + 7.9650000 0.351851E+00 0.0000000 -0.960333E-01 0.0000000 0.0000000 + 3.5410000 0.378687E+00 0.0000000 -0.118183E+00 0.0000000 0.0000000 + 1.5910000 0.170931E+00 0.0000000 0.923194E-02 0.0000000 0.0000000 + 0.6205000 0.151587E-01 1.0000000 0.358841E+00 0.0000000 0.0000000 + 0.2420000 0.671981E-04 0.0000000 0.525818E+00 1.0000000 0.0000000 + 0.0901400 0.405491E-03 0.0000000 0.248872E+00 0.0000000 1.0000000 +S P + 3.7260000 1.0000000 +S P + 0.0317000 1.0000000 +S D + 27.4170000 1.0000000 +S D + 10.8930000 1.0000000 +S D + 4.3190000 1.0000000 +S D + 1.2500000 1.0000000 0.0000000 0.0000000 + 0.5040000 0.0000000 1.0000000 0.0000000 + 0.2030000 0.0000000 0.0000000 1.0000000 +S D + 0.0748000 1.0000000 +S F + 16.5350000 1.0000000 +S F + 6.0080000 1.0000000 +S F + 0.8690000 1.0000000 0.0000000 + 0.3350000 0.0000000 1.0000000 +S F + 0.1400000 1.0000000 +S G + 12.5180000 1.0000000 +S G + 0.6830000 1.0000000 +S G + 0.2970000 1.0000000 +#BASIS SET: (20s,15p,7d,5f,3g) -> [10s,9p,7d,5f,3g] +Cl S + 834900.0000000 0.231688E-04 -0.649649E-05 0.0000000 0.0000000 0.196645E-05 0.0000000 + 125000.0000000 0.180154E-03 -0.504895E-04 0.0000000 0.0000000 0.152620E-04 0.0000000 + 28430.0000000 0.947782E-03 -0.266113E-03 0.0000000 0.0000000 0.806086E-04 0.0000000 + 8033.0000000 0.400139E-02 -0.112499E-02 0.0000000 0.0000000 0.339960E-03 0.0000000 + 2608.0000000 0.144629E-01 -0.410497E-02 0.0000000 0.0000000 0.124551E-02 0.0000000 + 933.9000000 0.456586E-01 -0.131987E-01 0.0000000 0.0000000 0.399612E-02 0.0000000 + 360.0000000 0.123248E+00 -0.375342E-01 0.0000000 0.0000000 0.114751E-01 0.0000000 + 147.0000000 0.264369E+00 -0.897233E-01 0.0000000 0.0000000 0.275504E-01 0.0000000 + 62.8800000 0.382989E+00 -0.167671E+00 0.0000000 0.0000000 0.532917E-01 0.0000000 + 27.6000000 0.270934E+00 -0.174763E+00 0.0000000 0.0000000 0.571246E-01 0.0000000 + 11.0800000 0.471404E-01 0.114909E+00 0.0000000 0.0000000 -0.395201E-01 0.0000000 + 5.0750000 -0.371766E-02 0.563618E+00 0.0000000 0.0000000 -0.264343E+00 0.0000000 + 2.2780000 0.219158E-02 0.441606E+00 0.0000000 0.0000000 -0.349291E+00 0.0000000 + 0.7775000 -0.849850E-03 0.426697E-01 1.0000000 0.0000000 0.269671E+00 0.0000000 + 0.3527000 0.424664E-03 -0.667229E-02 0.0000000 1.0000000 0.676073E+00 0.0000000 + 0.1431000 -0.120018E-03 0.190729E-02 0.0000000 0.0000000 0.284679E+00 1.0000000 +Cl S + 20.6890000 1.0000000 +Cl S + 10.8800000 1.0000000 +Cl S + 5.7220000 1.0000000 +Cl S + 0.0519000 1.0000000 +Cl P + 20.7840000 1.0000000 +Cl P + 9.3790000 1.0000000 +Cl P + 1703.0000000 0.474039E-03 0.0000000 -0.128266E-03 0.0000000 0.0000000 + 403.6000000 0.406412E-02 0.0000000 -0.109356E-02 0.0000000 0.0000000 + 130.3000000 0.213355E-01 0.0000000 -0.583429E-02 0.0000000 0.0000000 + 49.0500000 0.794611E-01 0.0000000 -0.219258E-01 0.0000000 0.0000000 + 20.2600000 0.208927E+00 0.0000000 -0.601385E-01 0.0000000 0.0000000 + 8.7870000 0.364945E+00 0.0000000 -0.106929E+00 0.0000000 0.0000000 + 3.9190000 0.371725E+00 0.0000000 -0.122454E+00 0.0000000 0.0000000 + 1.7650000 0.146292E+00 0.0000000 0.383619E-01 0.0000000 0.0000000 + 0.7207000 0.107906E-01 1.0000000 0.385256E+00 0.0000000 0.0000000 + 0.2839000 0.117004E-02 0.0000000 0.507265E+00 1.0000000 0.0000000 + 0.1060000 0.339408E-03 0.0000000 0.227218E+00 0.0000000 1.0000000 +Cl P + 4.2320000 1.0000000 +Cl P + 0.0376000 1.0000000 +Cl D + 32.2550000 1.0000000 +Cl D + 12.8880000 1.0000000 +Cl D + 5.1490000 1.0000000 +Cl D + 1.5510000 1.0000000 0.0000000 0.0000000 + 0.6280000 0.0000000 1.0000000 0.0000000 + 0.2540000 0.0000000 0.0000000 1.0000000 +Cl D + 0.0952000 1.0000000 +Cl F + 19.1070000 1.0000000 +Cl F + 6.9500000 1.0000000 +Cl F + 1.0890000 1.0000000 0.0000000 + 0.4230000 0.0000000 1.0000000 +Cl F + 0.2170000 1.0000000 +Cl G + 14.7820000 1.0000000 +Cl G + 0.8270000 1.0000000 +Cl G + 0.3780000 1.0000000 +#BASIS SET: (20s,15p,7d,5f,3g) -> [10s,9p,7d,5f,3g] +Ar S + 950600.0000000 0.227545E-04 -0.646201E-05 0.0000000 0.0000000 0.202056E-05 0.0000000 + 142300.0000000 0.176945E-03 -0.502346E-04 0.0000000 0.0000000 0.156851E-04 0.0000000 + 32360.0000000 0.931282E-03 -0.264804E-03 0.0000000 0.0000000 0.828617E-04 0.0000000 + 9145.0000000 0.392860E-02 -0.111895E-02 0.0000000 0.0000000 0.349264E-03 0.0000000 + 2970.0000000 0.142064E-01 -0.408276E-02 0.0000000 0.0000000 0.127976E-02 0.0000000 + 1064.0000000 0.448114E-01 -0.131216E-01 0.0000000 0.0000000 0.410365E-02 0.0000000 + 410.8000000 0.121001E+00 -0.372855E-01 0.0000000 0.0000000 0.117789E-01 0.0000000 + 168.0000000 0.260579E+00 -0.894709E-01 0.0000000 0.0000000 0.283868E-01 0.0000000 + 71.9900000 0.381364E+00 -0.168054E+00 0.0000000 0.0000000 0.552406E-01 0.0000000 + 31.6700000 0.276058E+00 -0.179594E+00 0.0000000 0.0000000 0.607492E-01 0.0000000 + 12.8900000 0.505179E-01 0.102953E+00 0.0000000 0.0000000 -0.362012E-01 0.0000000 + 5.9290000 -0.359866E-02 0.562630E+00 0.0000000 0.0000000 -0.275398E+00 0.0000000 + 2.6780000 0.218798E-02 0.450355E+00 0.0000000 0.0000000 -0.362845E+00 0.0000000 + 0.9416000 -0.862359E-03 0.460607E-01 1.0000000 0.0000000 0.273118E+00 0.0000000 + 0.4239000 0.405226E-03 -0.603691E-02 0.0000000 1.0000000 0.682899E+00 0.0000000 + 0.1714000 -0.116163E-03 0.188744E-02 0.0000000 0.0000000 0.283417E+00 1.0000000 +Ar S + 24.0240000 1.0000000 +Ar S + 12.7060000 1.0000000 +Ar S + 6.7200000 1.0000000 +Ar S + 0.0610000 1.0000000 +Ar P + 23.6270000 1.0000000 +Ar P + 10.6540000 1.0000000 +Ar P + 1890.0000000 0.495752E-03 0.0000000 -0.138863E-03 0.0000000 0.0000000 + 447.8000000 0.425172E-02 0.0000000 -0.118870E-02 0.0000000 0.0000000 + 144.6000000 0.223277E-01 0.0000000 -0.632553E-02 0.0000000 0.0000000 + 54.4600000 0.830878E-01 0.0000000 -0.238813E-01 0.0000000 0.0000000 + 22.5100000 0.217110E+00 0.0000000 -0.649238E-01 0.0000000 0.0000000 + 9.7740000 0.374507E+00 0.0000000 -0.115444E+00 0.0000000 0.0000000 + 4.3680000 0.366445E+00 0.0000000 -0.123651E+00 0.0000000 0.0000000 + 1.9590000 0.129245E+00 0.0000000 0.649055E-01 0.0000000 0.0000000 + 0.8260000 0.692249E-02 1.0000000 0.403633E+00 0.0000000 0.0000000 + 0.3297000 0.836149E-03 0.0000000 0.490592E+00 1.0000000 0.0000000 + 0.1242000 -0.152666E-03 0.0000000 0.208528E+00 0.0000000 1.0000000 +Ar P + 4.8040000 1.0000000 +Ar P + 0.0435000 1.0000000 +Ar D + 37.3640000 1.0000000 +Ar D + 15.0130000 1.0000000 +Ar D + 6.0320000 1.0000000 +Ar D + 1.8730000 1.0000000 0.0000000 0.0000000 + 0.7630000 0.0000000 1.0000000 0.0000000 + 0.3110000 0.0000000 0.0000000 1.0000000 +Ar D + 0.1160000 1.0000000 +Ar F + 21.8840000 1.0000000 +Ar F + 7.9680000 1.0000000 +Ar F + 1.3250000 1.0000000 0.0000000 + 0.5430000 0.0000000 1.0000000 +Ar F + 0.2940000 1.0000000 +Ar G + 17.2430000 1.0000000 +Ar G + 1.0070000 1.0000000 +Ar G + 0.4590000 1.0000000 +END diff --git a/pyscf/gto/basis/aug-cc-pcvtz.0.nw b/pyscf/gto/basis/aug-cc-pcvtz.0.nw new file mode 100644 index 0000000000..b64f75c093 --- /dev/null +++ b/pyscf/gto/basis/aug-cc-pcvtz.0.nw @@ -0,0 +1,779 @@ +#---------------------------------------------------------------------- +# Basis Set Exchange +# Version v0.9 +# https://www.basissetexchange.org +#---------------------------------------------------------------------- +# Basis set: aug-cc-pCVTZ +# Description: TZP Triple Zeta + Polarization + Tight Core + Diffuse +# Role: orbital +# Version: 0 (Data from the original Basis Set Exchange) +#---------------------------------------------------------------------- + + +BASIS "ao basis" SPHERICAL PRINT +#BASIS SET: (14s,8p,4d,2f) -> [7s,6p,4d,2f] +Li S + 1.9740000 1.0000000 +Li S + 5988.0000000 0.0001330 0.0000000 -0.0000210 0.0000000 + 898.9000000 0.0010250 0.0000000 -0.0001610 0.0000000 + 205.9000000 0.0052720 0.0000000 -0.0008200 0.0000000 + 59.2400000 0.0209290 0.0000000 -0.0033260 0.0000000 + 19.8700000 0.0663400 0.0000000 -0.0105190 0.0000000 + 7.4060000 0.1657750 0.0000000 -0.0280970 0.0000000 + 2.9300000 0.3150380 0.0000000 -0.0559360 0.0000000 + 1.1890000 0.3935230 0.0000000 -0.0992370 0.0000000 + 0.4798000 0.1908700 0.0000000 -0.1121890 0.0000000 + 0.0750900 0.0054140 1.0000000 0.5678890 0.0000000 + 0.0283200 -0.0013280 0.0000000 0.5303820 1.0000000 +Li S + 0.6830000 1.0000000 +Li S + 0.0076000 1.0000000 +Li P + 7.3200000 1.0000000 +Li P + 1.8750000 1.0000000 +Li P + 3.2660000 0.0000000 0.0086300 0.0000000 + 0.6511000 0.0000000 0.0475380 0.0000000 + 0.1696000 0.0000000 0.2097720 0.0000000 + 0.0557800 1.0000000 0.5285220 0.0000000 + 0.0205000 0.0000000 0.3827440 1.0000000 +Li P + 0.0091000 1.0000000 +Li D + 4.9120000 1.0000000 +Li D + 0.1874000 1.0000000 0.0000000 + 0.0801000 0.0000000 1.0000000 +Li D + 0.0371000 1.0000000 +Li F + 0.1829000 1.0000000 +Li F + 0.0816000 1.0000000 +#BASIS SET: (14s,8p,4d,2f) -> [7s,6p,4d,2f] +Be S + 4.6040000 1.0000000 +Be S + 6863.0000000 0.0002360 0.0000000 -0.0000430 0.0000000 + 1030.0000000 0.0018260 0.0000000 -0.0003330 0.0000000 + 234.7000000 0.0094520 0.0000000 -0.0017360 0.0000000 + 66.5600000 0.0379570 0.0000000 -0.0070120 0.0000000 + 21.6900000 0.1199650 0.0000000 -0.0231260 0.0000000 + 7.7340000 0.2821620 0.0000000 -0.0581380 0.0000000 + 2.9160000 0.4274040 0.0000000 -0.1145560 0.0000000 + 1.1300000 0.2662780 0.0000000 -0.1359080 0.0000000 + 0.2577000 0.0181930 1.0000000 0.2280260 0.0000000 + 0.1101000 -0.0072750 0.0000000 0.5774410 0.0000000 + 0.0440900 0.0019030 0.0000000 0.3178730 1.0000000 +Be S + 1.6170000 1.0000000 +Be S + 0.0150300 1.0000000 +Be P + 14.4970000 1.0000000 +Be P + 3.7870000 1.0000000 +Be P + 7.4360000 0.0000000 0.0107360 0.0000000 + 1.5770000 0.0000000 0.0628540 0.0000000 + 0.4352000 0.0000000 0.2481800 0.0000000 + 0.1438000 1.0000000 0.5236990 0.0000000 + 0.0499400 0.0000000 0.3534250 1.0000000 +Be P + 0.0070600 1.0000000 +Be D + 9.1830000 1.0000000 +Be D + 0.3480000 1.0000000 0.0000000 + 0.1803000 0.0000000 1.0000000 +Be D + 0.0654000 1.0000000 +Be F + 0.3250000 1.0000000 +Be F + 0.1533000 1.0000000 +#BASIS SET: (13s,8p,4d,2f) -> [7s,6p,4d,2f] +B S + 8.3110000 1.0000000 +B S + 5473.0000000 0.0005550 0.0000000 -0.0001120 0.0000000 + 820.9000000 0.0042910 0.0000000 -0.0008680 0.0000000 + 186.8000000 0.0219490 0.0000000 -0.0044840 0.0000000 + 52.8300000 0.0844410 0.0000000 -0.0176830 0.0000000 + 17.0800000 0.2385570 0.0000000 -0.0536390 0.0000000 + 5.9990000 0.4350720 0.0000000 -0.1190050 0.0000000 + 2.2080000 0.3419550 0.0000000 -0.1658240 0.0000000 + 0.5879000 0.0368560 1.0000000 0.1201070 0.0000000 + 0.2415000 -0.0095450 0.0000000 0.5959810 0.0000000 + 0.0861000 0.0023680 0.0000000 0.4110210 1.0000000 +B S + 2.9400000 1.0000000 +B S + 0.0291400 1.0000000 +B P + 22.8910000 1.0000000 +B P + 6.0160000 1.0000000 +B P + 12.0500000 0.0000000 0.0131180 0.0000000 + 2.6130000 0.0000000 0.0798960 0.0000000 + 0.7475000 0.0000000 0.2772750 0.0000000 + 0.2385000 1.0000000 0.5042700 0.0000000 + 0.0769800 0.0000000 0.3536800 1.0000000 +B P + 0.0209600 1.0000000 +B D + 13.0150000 1.0000000 +B D + 0.6610000 1.0000000 0.0000000 + 0.1990000 0.0000000 1.0000000 +B D + 0.0604000 1.0000000 +B F + 0.4900000 1.0000000 +B F + 0.1630000 1.0000000 +#BASIS SET: (13s,8p,4d,2f) -> [7s,6p,4d,2f] +C S + 11.8760000 1.0000000 +C S + 8236.0000000 0.0005310 0.0000000 -0.0001130 0.0000000 + 1235.0000000 0.0041080 0.0000000 -0.0008780 0.0000000 + 280.8000000 0.0210870 0.0000000 -0.0045400 0.0000000 + 79.2700000 0.0818530 0.0000000 -0.0181330 0.0000000 + 25.5900000 0.2348170 0.0000000 -0.0557600 0.0000000 + 8.9970000 0.4344010 0.0000000 -0.1268950 0.0000000 + 3.3190000 0.3461290 0.0000000 -0.1703520 0.0000000 + 0.9059000 0.0393780 1.0000000 0.1403820 0.0000000 + 0.3643000 -0.0089830 0.0000000 0.5986840 0.0000000 + 0.1285000 0.0023850 0.0000000 0.3953890 1.0000000 +C S + 4.2920000 1.0000000 +C S + 0.0440200 1.0000000 +C P + 33.1900000 1.0000000 +C P + 8.7780000 1.0000000 +C P + 18.7100000 0.0000000 0.0140310 0.0000000 + 4.1330000 0.0000000 0.0868660 0.0000000 + 1.2000000 0.0000000 0.2902160 0.0000000 + 0.3827000 1.0000000 0.5010080 0.0000000 + 0.1209000 0.0000000 0.3434060 1.0000000 +C P + 0.0356900 1.0000000 +C D + 14.8390000 1.0000000 +C D + 1.0970000 1.0000000 0.0000000 + 0.3180000 0.0000000 1.0000000 +C D + 0.1000000 1.0000000 +C F + 0.7610000 1.0000000 +C F + 0.2680000 1.0000000 +#BASIS SET: (13s,8p,4d,2f) -> [7s,6p,4d,2f] +N S + 16.2010000 1.0000000 +N S + 11420.0000000 0.0005230 0.0000000 -0.0001150 0.0000000 + 1712.0000000 0.0040450 0.0000000 -0.0008950 0.0000000 + 389.3000000 0.0207750 0.0000000 -0.0046240 0.0000000 + 110.0000000 0.0807270 0.0000000 -0.0185280 0.0000000 + 35.5700000 0.2330740 0.0000000 -0.0573390 0.0000000 + 12.5400000 0.4335010 0.0000000 -0.1320760 0.0000000 + 4.6440000 0.3474720 0.0000000 -0.1725100 0.0000000 + 1.2930000 0.0412620 1.0000000 0.1518140 0.0000000 + 0.5118000 -0.0085080 0.0000000 0.5999440 0.0000000 + 0.1787000 0.0023840 0.0000000 0.3874620 1.0000000 +N S + 5.9520000 1.0000000 +N S + 0.0576000 1.0000000 +N P + 44.8490000 1.0000000 +N P + 11.8710000 1.0000000 +N P + 26.6300000 0.0000000 0.0146700 0.0000000 + 5.9480000 0.0000000 0.0917640 0.0000000 + 1.7420000 0.0000000 0.2986830 0.0000000 + 0.5550000 1.0000000 0.4984870 0.0000000 + 0.1725000 0.0000000 0.3370230 1.0000000 +N P + 0.0491000 1.0000000 +N D + 14.2000000 1.0000000 +N D + 1.6540000 1.0000000 0.0000000 + 0.4690000 0.0000000 1.0000000 +N D + 0.1510000 1.0000000 +N F + 1.0930000 1.0000000 +N F + 0.3640000 1.0000000 +#BASIS SET: (13s,8p,4d,2f) -> [7s,6p,4d,2f] +O S + 21.0320000 1.0000000 +O S + 15330.0000000 0.0005080 0.0000000 -0.0001150 0.0000000 + 2299.0000000 0.0039290 0.0000000 -0.0008950 0.0000000 + 522.4000000 0.0202430 0.0000000 -0.0046360 0.0000000 + 147.3000000 0.0791810 0.0000000 -0.0187240 0.0000000 + 47.5500000 0.2306870 0.0000000 -0.0584630 0.0000000 + 16.7600000 0.4331180 0.0000000 -0.1364630 0.0000000 + 6.2070000 0.3502600 0.0000000 -0.1757400 0.0000000 + 1.7520000 0.0427280 1.0000000 0.1609340 0.0000000 + 0.6882000 -0.0081540 0.0000000 0.6034180 0.0000000 + 0.2384000 0.0023810 0.0000000 0.3787650 1.0000000 +O S + 7.8450000 1.0000000 +O S + 0.0737600 1.0000000 +O P + 57.4370000 1.0000000 +O P + 15.1590000 1.0000000 +O P + 34.4600000 0.0000000 0.0159280 0.0000000 + 7.7490000 0.0000000 0.0997400 0.0000000 + 2.2800000 0.0000000 0.3104920 0.0000000 + 0.7156000 1.0000000 0.4910260 0.0000000 + 0.2140000 0.0000000 0.3363370 1.0000000 +O P + 0.0597400 1.0000000 +O D + 15.8580000 1.0000000 +O D + 2.3140000 1.0000000 0.0000000 + 0.6450000 0.0000000 1.0000000 +O D + 0.2140000 1.0000000 +O F + 1.4280000 1.0000000 +O F + 0.5000000 1.0000000 +#BASIS SET: (13s,8p,4d,2f) -> [7s,6p,4d,2f] +F S + 25.9430000 1.0000000 +F S + 19500.0000000 0.0005070 0.0000000 -0.0001170 0.0000000 + 2923.0000000 0.0039230 0.0000000 -0.0009120 0.0000000 + 664.5000000 0.0202000 0.0000000 -0.0047170 0.0000000 + 187.5000000 0.0790100 0.0000000 -0.0190860 0.0000000 + 60.6200000 0.2304390 0.0000000 -0.0596550 0.0000000 + 21.4200000 0.4328720 0.0000000 -0.1400100 0.0000000 + 7.9500000 0.3499640 0.0000000 -0.1767820 0.0000000 + 2.2570000 0.0432330 1.0000000 0.1716250 0.0000000 + 0.8815000 -0.0078920 0.0000000 0.6050430 0.0000000 + 0.3041000 0.0023840 0.0000000 0.3695120 1.0000000 +F S + 9.8120000 1.0000000 +F S + 0.0915800 1.0000000 +F P + 71.3480000 1.0000000 +F P + 18.7560000 1.0000000 +F P + 43.8800000 0.0000000 0.0166650 0.0000000 + 9.9260000 0.0000000 0.1044720 0.0000000 + 2.9300000 0.0000000 0.3172600 0.0000000 + 0.9132000 1.0000000 0.4873430 0.0000000 + 0.2672000 0.0000000 0.3346040 1.0000000 +F P + 0.0736100 1.0000000 +F D + 19.1080000 1.0000000 +F D + 3.1070000 1.0000000 0.0000000 + 0.8550000 0.0000000 1.0000000 +F D + 0.2920000 1.0000000 +F F + 1.9170000 1.0000000 +F F + 0.7240000 1.0000000 +#BASIS SET: (13s,8p,4d,2f) -> [7s,6p,4d,2f] +Ne S + 31.9470000 1.0000000 +Ne S + 24350.0000000 0.0005020 0.0000000 -0.0001180 0.0000000 + 3650.0000000 0.0038810 0.0000000 -0.0009150 0.0000000 + 829.6000000 0.0199970 0.0000000 -0.0047370 0.0000000 + 234.0000000 0.0784180 0.0000000 -0.0192330 0.0000000 + 75.6100000 0.2296760 0.0000000 -0.0603690 0.0000000 + 26.7300000 0.4327220 0.0000000 -0.1425080 0.0000000 + 9.9270000 0.3506420 0.0000000 -0.1777100 0.0000000 + 2.8360000 0.0439110 1.0000000 0.1773520 0.0000000 + 1.1020000 -0.0076450 0.0000000 0.6058360 0.0000000 + 0.3782000 0.0023750 0.0000000 0.3651090 1.0000000 +Ne S + 12.0830000 1.0000000 +Ne S + 0.1133000 1.0000000 +Ne P + 87.0170000 1.0000000 +Ne P + 22.8270000 1.0000000 +Ne P + 54.7000000 0.0000000 0.0171510 0.0000000 + 12.4300000 0.0000000 0.1076560 0.0000000 + 3.6790000 0.0000000 0.3216810 0.0000000 + 1.1430000 1.0000000 0.4852320 0.0000000 + 0.3300000 0.0000000 0.3325840 1.0000000 +Ne P + 0.0917500 1.0000000 +Ne D + 23.1680000 1.0000000 +Ne D + 4.0140000 1.0000000 0.0000000 + 1.0960000 0.0000000 1.0000000 +Ne D + 0.3860000 1.0000000 +Ne F + 2.5440000 1.0000000 +Ne F + 1.0840000 1.0000000 +#BASIS SET: (19s,13p,5d,3f) -> [8s,7p,5d,3f] +Na S + 423000.0000000 0.180618E-04 -0.440653E-05 0.0000000 0.663019E-06 0.0000000 + 63340.0000000 0.140430E-03 -0.343443E-04 0.0000000 0.515769E-05 0.0000000 + 14410.0000000 0.738438E-03 -0.180114E-03 0.0000000 0.271250E-04 0.0000000 + 4077.0000000 0.311182E-02 -0.763900E-03 0.0000000 0.114635E-03 0.0000000 + 1328.0000000 0.112081E-01 -0.275248E-02 0.0000000 0.415118E-03 0.0000000 + 478.6000000 0.352828E-01 -0.886016E-02 0.0000000 0.132978E-02 0.0000000 + 186.2000000 0.959897E-01 -0.247939E-01 0.0000000 0.375595E-02 0.0000000 + 76.9200000 0.213735E+00 -0.605995E-01 0.0000000 0.914025E-02 0.0000000 + 33.3200000 0.348688E+00 -0.116446E+00 0.0000000 0.179859E-01 0.0000000 + 15.0000000 0.324566E+00 -0.162437E+00 0.0000000 0.251477E-01 0.0000000 + 6.8690000 0.112633E+00 -0.438891E-01 0.0000000 0.763522E-02 0.0000000 + 2.6830000 0.706797E-02 0.337917E+00 0.0000000 -0.614589E-01 0.0000000 + 1.1090000 0.598010E-03 0.561347E+00 0.0000000 -0.115721E+00 0.0000000 + 0.4540000 0.204130E-03 0.245240E+00 1.0000000 -0.158906E+00 0.0000000 + 0.0601500 -0.530870E-05 0.406754E-02 0.0000000 0.626406E+00 0.0000000 + 0.0238200 0.182605E-05 -0.126746E-02 0.0000000 0.475402E+00 1.0000000 +Na S + 4.1890000 1.0000000 +Na S + 0.6260000 1.0000000 +Na S + 0.0066500 1.0000000 +Na P + 1.5690000 1.0000000 +Na P + 243.3000000 0.224392E-02 0.0000000 -0.222401E-03 0.0000000 + 57.3900000 0.173997E-01 0.0000000 -0.174277E-02 0.0000000 + 18.1000000 0.774125E-01 0.0000000 -0.775456E-02 0.0000000 + 6.5750000 0.219102E+00 0.0000000 -0.225187E-01 0.0000000 + 2.5210000 0.378522E+00 0.0000000 -0.384330E-01 0.0000000 + 0.9607000 0.394902E+00 0.0000000 -0.450177E-01 0.0000000 + 0.3512000 0.160424E+00 0.0000000 -0.192132E-01 0.0000000 + 0.0982700 0.233311E-02 0.0000000 0.182697E+00 0.0000000 + 0.0373400 0.199536E-02 1.0000000 0.557897E+00 0.0000000 + 0.0150000 -0.777344E-03 0.0000000 0.373022E+00 1.0000000 +Na P + 0.5120000 1.0000000 +Na P + 0.0070000 1.0000000 +Na D + 5.4040000 1.0000000 +Na D + 1.5300000 1.0000000 +Na D + 0.1367000 1.0000000 0.0000000 + 0.0636000 0.0000000 1.0000000 +Na D + 0.0223000 1.0000000 +Na F + 3.4650000 1.0000000 +Na F + 0.1397000 1.0000000 +Na F + 0.0714000 1.0000000 +#BASIS SET: (18s,13p,5d,3f) -> [8s,7p,5d,3f] +Mg S + 164900.0000000 0.729929E-04 -0.184248E-04 0.0000000 0.355176E-05 0.0000000 + 24710.0000000 0.566652E-03 -0.143500E-03 0.0000000 0.276420E-04 0.0000000 + 5628.0000000 0.296269E-02 -0.748710E-03 0.0000000 0.144404E-03 0.0000000 + 1596.0000000 0.122962E-01 -0.314407E-02 0.0000000 0.605744E-03 0.0000000 + 521.0000000 0.427324E-01 -0.110481E-01 0.0000000 0.213527E-02 0.0000000 + 188.0000000 0.123013E+00 -0.336058E-01 0.0000000 0.649934E-02 0.0000000 + 73.0100000 0.274832E+00 -0.825946E-01 0.0000000 0.161446E-01 0.0000000 + 29.9000000 0.401818E+00 -0.159314E+00 0.0000000 0.315766E-01 0.0000000 + 12.5400000 0.264697E+00 -0.152888E+00 0.0000000 0.316374E-01 0.0000000 + 4.3060000 0.332612E-01 0.190849E+00 0.0000000 -0.439140E-01 0.0000000 + 1.8260000 -0.441335E-02 0.579964E+00 0.0000000 -0.151093E+00 0.0000000 + 0.7417000 0.206024E-02 0.372029E+00 0.0000000 -0.217668E+00 0.0000000 + 0.1457000 -0.838470E-03 0.211691E-01 1.0000000 0.259807E+00 0.0000000 + 0.0761200 0.708195E-03 -0.119344E-01 0.0000000 0.547245E+00 0.0000000 + 0.0331000 -0.200602E-03 0.277329E-02 0.0000000 0.325910E+00 1.0000000 +Mg S + 17.5160000 1.0000000 +Mg S + 3.8700000 1.0000000 +Mg S + 0.0129000 1.0000000 +Mg P + 20.2970000 1.0000000 +Mg P + 5.1050000 1.0000000 +Mg P + 316.9000000 0.207532E-02 0.0000000 -0.329727E-03 0.0000000 + 74.8600000 0.162869E-01 0.0000000 -0.258754E-02 0.0000000 + 23.7200000 0.738697E-01 0.0000000 -0.119120E-01 0.0000000 + 8.6690000 0.214297E+00 0.0000000 -0.350227E-01 0.0000000 + 3.3630000 0.382154E+00 0.0000000 -0.639968E-01 0.0000000 + 1.3100000 0.398178E+00 0.0000000 -0.704436E-01 0.0000000 + 0.4911000 0.152878E+00 0.0000000 -0.375836E-01 0.0000000 + 0.2364000 -0.437540E-02 0.0000000 0.177043E+00 0.0000000 + 0.0873300 0.629582E-02 1.0000000 0.566707E+00 0.0000000 + 0.0323700 -0.156769E-02 0.0000000 0.396143E+00 1.0000000 +Mg P + 0.0074500 1.0000000 +Mg D + 7.0290000 1.0000000 +Mg D + 2.1210000 1.0000000 +Mg D + 0.2940000 1.0000000 0.0000000 + 0.1260000 0.0000000 1.0000000 +Mg D + 0.0468000 1.0000000 +Mg F + 4.5300000 1.0000000 +Mg F + 0.2520000 1.0000000 +Mg F + 0.0940000 1.0000000 +#BASIS SET: (18s,12p,5d,3f) -> [8s,7p,5d,3f] +Al S + 205500.0000000 0.678836E-04 -0.176377E-04 0.0000000 0.407315E-05 0.0000000 + 30780.0000000 0.527149E-03 -0.137195E-03 0.0000000 0.316566E-04 0.0000000 + 7006.0000000 0.276203E-02 -0.718910E-03 0.0000000 0.166116E-03 0.0000000 + 1985.0000000 0.114728E-01 -0.301146E-02 0.0000000 0.694992E-03 0.0000000 + 649.1000000 0.398188E-01 -0.106014E-01 0.0000000 0.245511E-02 0.0000000 + 235.0000000 0.115040E+00 -0.321345E-01 0.0000000 0.744598E-02 0.0000000 + 91.6200000 0.260887E+00 -0.803156E-01 0.0000000 0.188253E-01 0.0000000 + 37.6700000 0.396386E+00 -0.156794E+00 0.0000000 0.372772E-01 0.0000000 + 15.9100000 0.284597E+00 -0.168376E+00 0.0000000 0.419496E-01 0.0000000 + 5.8500000 0.444583E-01 0.126879E+00 0.0000000 -0.354375E-01 0.0000000 + 2.5420000 -0.489838E-02 0.561494E+00 0.0000000 -0.175132E+00 0.0000000 + 1.0570000 0.261253E-02 0.436613E+00 0.0000000 -0.276203E+00 0.0000000 + 0.2931000 -0.108915E-02 0.357293E-01 1.0000000 0.108729E+00 0.0000000 + 0.1455000 0.722068E-03 -0.114563E-01 0.0000000 0.652809E+00 0.0000000 + 0.0565000 -0.178485E-03 0.220201E-02 0.0000000 0.394587E+00 1.0000000 +Al S + 7.4880000 1.0000000 +Al S + 1.2720000 1.0000000 +Al S + 0.0221000 1.0000000 +Al P + 5.5480000 1.0000000 +Al P + 444.4000000 0.162786E-02 0.0000000 -0.286341E-03 0.0000000 + 105.1000000 0.130687E-01 0.0000000 -0.242308E-02 0.0000000 + 33.4700000 0.612341E-01 0.0000000 -0.108658E-01 0.0000000 + 12.3300000 0.187870E+00 0.0000000 -0.364307E-01 0.0000000 + 4.8690000 0.360452E+00 0.0000000 -0.641074E-01 0.0000000 + 1.9610000 0.408454E+00 0.0000000 -0.972239E-01 0.0000000 + 0.7834000 0.188640E+00 1.0000000 0.147437E-01 0.0000000 + 0.1888000 0.976514E-02 0.0000000 0.503448E+00 0.0000000 + 0.0555700 -0.115057E-02 0.0000000 0.597984E+00 1.0000000 +Al P + 2.2020000 1.0000000 +Al P + 0.0146000 1.0000000 +Al D + 8.6460000 1.0000000 +Al D + 2.6340000 1.0000000 +Al D + 0.3330000 1.0000000 0.0000000 + 0.1090000 0.0000000 1.0000000 +Al D + 0.0356000 1.0000000 +Al F + 5.6860000 1.0000000 +Al F + 0.2440000 1.0000000 +Al F + 0.0858000 1.0000000 +#BASIS SET: (18s,12p,5d,3f) -> [8s,7p,5d,3f] +Si S + 254900.0000000 0.625101E-04 -0.166370E-04 0.0000000 0.426257E-05 0.0000000 + 38190.0000000 0.485553E-03 -0.129310E-03 0.0000000 0.331062E-04 0.0000000 + 8690.0000000 0.254516E-02 -0.678828E-03 0.0000000 0.174015E-03 0.0000000 + 2462.0000000 0.105866E-01 -0.284117E-02 0.0000000 0.727574E-03 0.0000000 + 804.8000000 0.368787E-01 -0.100551E-01 0.0000000 0.258333E-02 0.0000000 + 291.3000000 0.107479E+00 -0.305774E-01 0.0000000 0.786354E-02 0.0000000 + 113.6000000 0.247936E+00 -0.777256E-01 0.0000000 0.202155E-01 0.0000000 + 46.7500000 0.390927E+00 -0.154236E+00 0.0000000 0.407320E-01 0.0000000 + 19.8200000 0.302026E+00 -0.180368E+00 0.0000000 0.499358E-01 0.0000000 + 7.7080000 0.559236E-01 0.798218E-01 0.0000000 -0.249396E-01 0.0000000 + 3.3400000 -0.402406E-02 0.547441E+00 0.0000000 -0.190350E+00 0.0000000 + 1.4020000 0.258030E-02 0.480119E+00 0.0000000 -0.318350E+00 0.0000000 + 0.4387000 -0.103821E-02 0.474846E-01 1.0000000 0.948036E-01 0.0000000 + 0.2070000 0.607930E-03 -0.106996E-01 0.0000000 0.681180E+00 0.0000000 + 0.0794400 -0.154022E-03 0.219871E-02 0.0000000 0.395672E+00 1.0000000 +Si S + 9.1640000 1.0000000 +Si S + 1.6210000 1.0000000 +Si S + 0.0330000 1.0000000 +Si P + 6.4580000 1.0000000 +Si P + 481.5000000 0.192045E-02 0.0000000 -0.405220E-03 0.0000000 + 113.9000000 0.153552E-01 0.0000000 -0.335896E-02 0.0000000 + 36.2300000 0.713991E-01 0.0000000 -0.152860E-01 0.0000000 + 13.3400000 0.213052E+00 0.0000000 -0.489218E-01 0.0000000 + 5.2520000 0.390354E+00 0.0000000 -0.855008E-01 0.0000000 + 2.1200000 0.393721E+00 0.0000000 -0.112137E+00 0.0000000 + 0.8561000 0.132565E+00 1.0000000 0.618274E-01 0.0000000 + 0.2528000 0.395630E-02 0.0000000 0.551919E+00 0.0000000 + 0.0788900 0.331624E-03 0.0000000 0.523492E+00 1.0000000 +Si P + 2.5170000 1.0000000 +Si P + 0.0237000 1.0000000 +Si D + 10.6710000 1.0000000 +Si D + 3.3080000 1.0000000 +Si D + 0.4810000 1.0000000 0.0000000 + 0.1590000 0.0000000 1.0000000 +Si D + 0.0556000 1.0000000 +Si F + 7.0010000 1.0000000 +Si F + 0.3360000 1.0000000 +Si F + 0.1250000 1.0000000 +#BASIS SET: (18s,12p,5d,3f) -> [8s,7p,5d,3f] +P S + 312400.0000000 0.576960E-04 -0.156709E-04 0.0000000 0.430631E-05 0.0000000 + 46800.0000000 0.448296E-03 -0.121724E-03 0.0000000 0.334194E-04 0.0000000 + 10650.0000000 0.234939E-02 -0.639672E-03 0.0000000 0.175885E-03 0.0000000 + 3018.0000000 0.978265E-02 -0.267426E-02 0.0000000 0.734340E-03 0.0000000 + 986.8000000 0.341467E-01 -0.949831E-02 0.0000000 0.261775E-02 0.0000000 + 357.4000000 0.100204E+00 -0.289349E-01 0.0000000 0.797852E-02 0.0000000 + 139.6000000 0.234372E+00 -0.745121E-01 0.0000000 0.207940E-01 0.0000000 + 57.6300000 0.382434E+00 -0.149938E+00 0.0000000 0.424446E-01 0.0000000 + 24.6000000 0.318088E+00 -0.189467E+00 0.0000000 0.563436E-01 0.0000000 + 10.1200000 0.707788E-01 0.363270E-01 0.0000000 -0.127358E-01 0.0000000 + 4.2830000 -0.181799E-02 0.528816E+00 0.0000000 -0.196495E+00 0.0000000 + 1.8050000 0.216180E-02 0.519115E+00 0.0000000 -0.353555E+00 0.0000000 + 0.6158000 -0.834742E-03 0.605547E-01 1.0000000 0.741407E-01 0.0000000 + 0.2782000 0.432297E-03 -0.925695E-02 0.0000000 0.700912E+00 0.0000000 + 0.1055000 -0.114251E-03 0.210372E-02 0.0000000 0.404739E+00 1.0000000 +P S + 10.9780000 1.0000000 +P S + 2.0060000 1.0000000 +P S + 0.0409000 1.0000000 +P P + 7.0840000 1.0000000 +P P + 504.9000000 0.233728E-02 0.0000000 -0.555236E-03 0.0000000 + 119.4000000 0.185410E-01 0.0000000 -0.445913E-02 0.0000000 + 37.9600000 0.849693E-01 0.0000000 -0.206350E-01 0.0000000 + 13.9500000 0.244615E+00 0.0000000 -0.617694E-01 0.0000000 + 5.4570000 0.422766E+00 0.0000000 -0.108924E+00 0.0000000 + 2.1770000 0.368439E+00 0.0000000 -0.105599E+00 0.0000000 + 0.8010000 0.772734E-01 1.0000000 0.153483E+00 0.0000000 + 0.2877000 -0.379005E-02 0.0000000 0.576981E+00 0.0000000 + 0.0971400 0.159939E-02 0.0000000 0.422439E+00 1.0000000 +P P + 2.7010000 1.0000000 +P P + 0.0307000 1.0000000 +P D + 12.8910000 1.0000000 +P D + 4.0560000 1.0000000 +P D + 0.6520000 1.0000000 0.0000000 + 0.2160000 0.0000000 1.0000000 +P D + 0.0775000 1.0000000 +P F + 8.4620000 1.0000000 +P F + 0.4520000 1.0000000 +P F + 0.1650000 1.0000000 +#BASIS SET: (18s,12p,5d,3f) -> [8s,7p,5d,3f] +S S + 374100.0000000 0.542140E-04 -0.149837E-04 0.0000000 0.435066E-05 0.0000000 + 56050.0000000 0.420855E-03 -0.116198E-03 0.0000000 0.337140E-04 0.0000000 + 12760.0000000 0.220698E-02 -0.611583E-03 0.0000000 0.177674E-03 0.0000000 + 3615.0000000 0.919258E-02 -0.255370E-02 0.0000000 0.741116E-03 0.0000000 + 1183.0000000 0.321123E-01 -0.908708E-02 0.0000000 0.264591E-02 0.0000000 + 428.8000000 0.946683E-01 -0.277045E-01 0.0000000 0.807487E-02 0.0000000 + 167.8000000 0.223630E+00 -0.720020E-01 0.0000000 0.212276E-01 0.0000000 + 69.4700000 0.374393E+00 -0.146439E+00 0.0000000 0.438323E-01 0.0000000 + 29.8400000 0.329108E+00 -0.195150E+00 0.0000000 0.612716E-01 0.0000000 + 12.7200000 0.847038E-01 0.819193E-02 0.0000000 -0.361510E-02 0.0000000 + 5.2440000 0.440851E-03 0.516601E+00 0.0000000 -0.204510E+00 0.0000000 + 2.2190000 0.164827E-02 0.542178E+00 0.0000000 -0.381871E+00 0.0000000 + 0.7767000 -0.622332E-03 0.688430E-01 1.0000000 0.826844E-01 0.0000000 + 0.3490000 0.301306E-03 -0.918072E-02 0.0000000 0.714147E+00 0.0000000 + 0.1322000 -0.841290E-04 0.226832E-02 0.0000000 0.393791E+00 1.0000000 +S S + 12.9280000 1.0000000 +S S + 2.4130000 1.0000000 +S S + 0.0497000 1.0000000 +S P + 8.1140000 1.0000000 +S P + 574.4000000 0.242264E-02 0.0000000 -0.620102E-03 0.0000000 + 135.8000000 0.192796E-01 0.0000000 -0.493882E-02 0.0000000 + 43.1900000 0.885401E-01 0.0000000 -0.232647E-01 0.0000000 + 15.8700000 0.254654E+00 0.0000000 -0.685195E-01 0.0000000 + 6.2080000 0.433984E+00 0.0000000 -0.123896E+00 0.0000000 + 2.4830000 0.354953E+00 0.0000000 -0.969499E-01 0.0000000 + 0.8688000 0.618941E-01 1.0000000 0.228215E+00 0.0000000 + 0.3229000 -0.502977E-02 0.0000000 0.569394E+00 0.0000000 + 0.1098000 0.209813E-02 0.0000000 0.366302E+00 1.0000000 +S P + 3.1060000 1.0000000 +S P + 0.0351000 1.0000000 +S D + 15.2540000 1.0000000 +S D + 4.8450000 1.0000000 +S D + 0.8190000 1.0000000 0.0000000 + 0.2690000 0.0000000 1.0000000 +S D + 0.1010000 1.0000000 +S F + 10.0520000 1.0000000 +S F + 0.5570000 1.0000000 +S F + 0.2180000 1.0000000 +#BASIS SET: (18s,12p,5d,3f) -> [8s,7p,5d,3f] +Cl S + 456100.0000000 0.492970E-04 -0.138304E-04 0.0000000 0.418546E-05 0.0000000 + 68330.0000000 0.383029E-03 -0.107279E-03 0.0000000 0.324395E-04 0.0000000 + 15550.0000000 0.200854E-02 -0.565083E-03 0.0000000 0.171105E-03 0.0000000 + 4405.0000000 0.838558E-02 -0.236135E-02 0.0000000 0.714176E-03 0.0000000 + 1439.0000000 0.294703E-01 -0.845886E-02 0.0000000 0.256705E-02 0.0000000 + 520.4000000 0.878325E-01 -0.259638E-01 0.0000000 0.788552E-02 0.0000000 + 203.1000000 0.211473E+00 -0.686362E-01 0.0000000 0.210867E-01 0.0000000 + 83.9600000 0.365364E+00 -0.141874E+00 0.0000000 0.442264E-01 0.0000000 + 36.2000000 0.340884E+00 -0.199319E+00 0.0000000 0.651670E-01 0.0000000 + 15.8300000 0.102133E+00 -0.195662E-01 0.0000000 0.603012E-02 0.0000000 + 6.3340000 0.311675E-02 0.499741E+00 0.0000000 -0.206495E+00 0.0000000 + 2.6940000 0.105751E-02 0.563736E+00 0.0000000 -0.405871E+00 0.0000000 + 0.9768000 -0.378000E-03 0.790325E-01 1.0000000 0.759558E-01 0.0000000 + 0.4313000 0.156136E-03 -0.835091E-02 0.0000000 0.725661E+00 0.0000000 + 0.1625000 -0.514126E-04 0.232456E-02 0.0000000 0.394423E+00 1.0000000 +Cl S + 15.0640000 1.0000000 +Cl S + 2.8740000 1.0000000 +Cl S + 0.0591000 1.0000000 +Cl P + 9.4800000 1.0000000 +Cl P + 663.3000000 0.240448E-02 0.0000000 -0.652145E-03 0.0000000 + 156.8000000 0.192148E-01 0.0000000 -0.519445E-02 0.0000000 + 49.9800000 0.885097E-01 0.0000000 -0.246938E-01 0.0000000 + 18.4200000 0.256020E+00 0.0000000 -0.728167E-01 0.0000000 + 7.2400000 0.436927E+00 0.0000000 -0.134030E+00 0.0000000 + 2.9220000 0.350334E+00 0.0000000 -0.947742E-01 0.0000000 + 1.0220000 0.585495E-01 1.0000000 0.262289E+00 0.0000000 + 0.3818000 -0.458423E-02 0.0000000 0.564667E+00 0.0000000 + 0.1301000 0.226970E-02 0.0000000 0.341250E+00 1.0000000 +Cl P + 3.6680000 1.0000000 +Cl P + 0.0419000 1.0000000 +Cl D + 17.9570000 1.0000000 +Cl D + 5.7600000 1.0000000 +Cl D + 1.0460000 1.0000000 0.0000000 + 0.3440000 0.0000000 1.0000000 +Cl D + 0.1350000 1.0000000 +Cl F + 11.7790000 1.0000000 +Cl F + 0.7060000 1.0000000 +Cl F + 0.3120000 1.0000000 +#BASIS SET: (18s,12p,5d,3f) -> [8s,7p,5d,3f] +Ar S + 545000.0000000 0.455828E-04 -0.129551E-04 0.0000000 0.404990E-05 0.0000000 + 81640.0000000 0.354108E-03 -0.100428E-03 0.0000000 0.313691E-04 0.0000000 + 18580.0000000 0.185797E-02 -0.529583E-03 0.0000000 0.165646E-03 0.0000000 + 5261.0000000 0.776851E-02 -0.221396E-02 0.0000000 0.691662E-03 0.0000000 + 1717.0000000 0.274232E-01 -0.796845E-02 0.0000000 0.249790E-02 0.0000000 + 619.9000000 0.823836E-01 -0.245803E-01 0.0000000 0.771074E-02 0.0000000 + 241.6000000 0.201230E+00 -0.657798E-01 0.0000000 0.208714E-01 0.0000000 + 99.7900000 0.356781E+00 -0.137942E+00 0.0000000 0.443965E-01 0.0000000 + 43.1500000 0.349563E+00 -0.201630E+00 0.0000000 0.680224E-01 0.0000000 + 19.1400000 0.118266E+00 -0.412834E-01 0.0000000 0.141350E-01 0.0000000 + 7.4880000 0.560190E-02 0.484680E+00 0.0000000 -0.207489E+00 0.0000000 + 3.2050000 0.483473E-03 0.579224E+00 0.0000000 -0.425045E+00 0.0000000 + 1.1960000 -0.148085E-03 0.879083E-01 1.0000000 0.704855E-01 0.0000000 + 0.5204000 0.292025E-04 -0.727553E-02 0.0000000 0.733627E+00 0.0000000 + 0.1954000 -0.231604E-04 0.232884E-02 0.0000000 0.396005E+00 1.0000000 +Ar S + 17.3620000 1.0000000 +Ar S + 3.3780000 1.0000000 +Ar S + 0.0685000 1.0000000 +Ar P + 11.0190000 1.0000000 +Ar P + 761.8000000 0.236976E-02 0.0000000 -0.667211E-03 0.0000000 + 180.2000000 0.190199E-01 0.0000000 -0.532717E-02 0.0000000 + 57.5000000 0.880807E-01 0.0000000 -0.255494E-01 0.0000000 + 21.2400000 0.256377E+00 0.0000000 -0.757197E-01 0.0000000 + 8.3880000 0.438711E+00 0.0000000 -0.141133E+00 0.0000000 + 3.4160000 0.347569E+00 0.0000000 -0.932768E-01 0.0000000 + 1.2060000 0.566740E-01 1.0000000 0.282872E+00 0.0000000 + 0.4523000 -0.523882E-02 0.0000000 0.562450E+00 0.0000000 + 0.1545000 0.164376E-02 0.0000000 0.325059E+00 1.0000000 +Ar P + 4.3070000 1.0000000 +Ar P + 0.0487000 1.0000000 +Ar D + 20.7060000 1.0000000 +Ar D + 6.6810000 1.0000000 +Ar D + 1.2540000 1.0000000 0.0000000 + 0.4100000 0.0000000 1.0000000 +Ar D + 0.1690000 1.0000000 +Ar F + 13.6740000 1.0000000 +Ar F + 0.8900000 1.0000000 +Ar F + 0.4060000 1.0000000 +END From 061b5d0fc8e36f42c84cdcf3f5d6e8b60588a47e Mon Sep 17 00:00:00 2001 From: Xisen-Wang <118058822+Xisen-Wang@users.noreply.github.com> Date: Fri, 19 May 2023 00:17:42 +0100 Subject: [PATCH 2/8] Ignore .DS_Store files --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 1e141e96ec..575cc2bd5f 100644 --- a/.gitignore +++ b/.gitignore @@ -83,3 +83,4 @@ tmp/ # IDEs .idea/ .vscode/ +.DS_Store From 06bc742b2cd5a1599f7ee6d152ad1c448e3f720a Mon Sep 17 00:00:00 2001 From: Xisen-Wang <118058822+Xisen-Wang@users.noreply.github.com> Date: Fri, 19 May 2023 00:17:53 +0100 Subject: [PATCH 3/8] Ignore .DS_Store files --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 575cc2bd5f..53e1aee82c 100644 --- a/.gitignore +++ b/.gitignore @@ -84,3 +84,4 @@ tmp/ .idea/ .vscode/ .DS_Store +.DS_Store From ae2cda1e49f6be3f2eb872a370db5fa7788c3696 Mon Sep 17 00:00:00 2001 From: Xisen-Wang <118058822+Xisen-Wang@users.noreply.github.com> Date: Fri, 19 May 2023 00:17:55 +0100 Subject: [PATCH 4/8] Ignore .DS_Store files --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 53e1aee82c..3dbc3c402b 100644 --- a/.gitignore +++ b/.gitignore @@ -85,3 +85,4 @@ tmp/ .vscode/ .DS_Store .DS_Store +.DS_Store From 585f0cfc032ae10dfad700a3e9fdef1f0ad299e4 Mon Sep 17 00:00:00 2001 From: Xisen-Wang <118058822+Xisen-Wang@users.noreply.github.com> Date: Fri, 19 May 2023 00:17:56 +0100 Subject: [PATCH 5/8] Ignore .DS_Store files --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 3dbc3c402b..6ac94dab8d 100644 --- a/.gitignore +++ b/.gitignore @@ -86,3 +86,4 @@ tmp/ .DS_Store .DS_Store .DS_Store +.DS_Store From 6cf84c3e4bbf3e9b6d27cc9a55b52b85fe1567f4 Mon Sep 17 00:00:00 2001 From: Xisen-Wang <118058822+Xisen-Wang@users.noreply.github.com> Date: Fri, 19 May 2023 00:17:57 +0100 Subject: [PATCH 6/8] Ignore .DS_Store files --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 6ac94dab8d..437e00b967 100644 --- a/.gitignore +++ b/.gitignore @@ -87,3 +87,4 @@ tmp/ .DS_Store .DS_Store .DS_Store +.DS_Store From 2dddab1f68a7d94f909590f9df45801059be7ba9 Mon Sep 17 00:00:00 2001 From: Xisen-Wang <118058822+Xisen-Wang@users.noreply.github.com> Date: Fri, 19 May 2023 00:18:00 +0100 Subject: [PATCH 7/8] Ignore .DS_Store files --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 437e00b967..c4f4a33d0a 100644 --- a/.gitignore +++ b/.gitignore @@ -88,3 +88,4 @@ tmp/ .DS_Store .DS_Store .DS_Store +.DS_Store From 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